Identification
- Generic Name
- Pyrazole
- DrugBank Accession Number
- DB02757
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Pyrazole (DB02757)
- Weight
- Average: 68.0773
Monoisotopic: 68.037448138 - Chemical Formula
- C3H4N2
- Synonyms
- 1,2-Diazole
- 1H-Pyrazol
- 1H-pyrazole
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEstrogen receptor alpha Not Available Humans UEstrogen receptor beta Not Available Humans UAlcohol dehydrogenase 1C Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as pyrazoles. These are compounds containing a pyrazole ring, which is a five-member aromatic ring with two nitrogen atoms (at positions 1 and 2) and three carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Pyrazoles
- Direct Parent
- Pyrazoles
- Alternative Parents
- Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Pyrazole
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- pyrazole (CHEBI:17241) / a small molecule (PYRAZOLE)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 3QD5KJZ7ZJ
- CAS number
- 288-13-1
- InChI Key
- WTKZEGDFNFYCGP-UHFFFAOYSA-N
- InChI
- InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)
- IUPAC Name
- 1H-pyrazole
- SMILES
- N1C=CC=N1
References
- Synthesis Reference
Norbert Rieber, Rolf Platz, Werner Fuchs, "Simultaneous preparation of pyrazole and triazoles." U.S. Patent US4380642, issued August, 1932.
US4380642- General References
- Not Available
- External Links
- KEGG Compound
- C00481
- PubChem Compound
- 1048
- PubChem Substance
- 46505905
- ChemSpider
- 1019
- BindingDB
- 50390969
- ChEBI
- 17241
- ChEMBL
- CHEMBL15967
- ZINC
- ZINC000000895257
- PDBe Ligand
- PZO
- Wikipedia
- Pyrazole
- PDB Entries
- 1n8k / 5cdu / 5s79 / 6qa3 / 8g2x
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 68 °C PhysProp boiling point (°C) 187 °C PhysProp water solubility 1.94E+004 mg/L (at 25 °C) BEILSTEIN logP 0.26 HANSCH,C ET AL. (1995) pKa 2.48 (at 25 °C) PERRIN,DD (1965) - Predicted Properties
Property Value Source Water Solubility 484.0 mg/mL ALOGPS logP 0.03 ALOGPS logP 0.28 Chemaxon logS 0.85 ALOGPS pKa (Strongest Acidic) 14.76 Chemaxon pKa (Strongest Basic) 2.67 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 28.68 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 19.75 m3·mol-1 Chemaxon Polarizability 6.53 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9961 Blood Brain Barrier + 0.9913 Caco-2 permeable + 0.5519 P-glycoprotein substrate Non-substrate 0.8788 P-glycoprotein inhibitor I Non-inhibitor 0.971 P-glycoprotein inhibitor II Non-inhibitor 0.9881 Renal organic cation transporter Non-inhibitor 0.8235 CYP450 2C9 substrate Non-substrate 0.8926 CYP450 2D6 substrate Non-substrate 0.8885 CYP450 3A4 substrate Non-substrate 0.7921 CYP450 1A2 substrate Non-inhibitor 0.8842 CYP450 2C9 inhibitor Non-inhibitor 0.9203 CYP450 2D6 inhibitor Non-inhibitor 0.9087 CYP450 2C19 inhibitor Non-inhibitor 0.9158 CYP450 3A4 inhibitor Non-inhibitor 0.8266 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7411 Ames test Non AMES toxic 0.666 Carcinogenicity Non-carcinogens 0.7319 Biodegradation Not ready biodegradable 0.8681 Rat acute toxicity 1.8599 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9263 hERG inhibition (predictor II) Non-inhibitor 0.9681
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 96.6727688 predictedDarkChem Lite v0.1.0 [M-H]- 96.6169688 predictedDarkChem Lite v0.1.0 [M-H]- 119.597725 predictedDeepCCS 1.0 (2019) [M+H]+ 97.9430688 predictedDarkChem Lite v0.1.0 [M+H]+ 97.8773688 predictedDarkChem Lite v0.1.0 [M+H]+ 122.39519 predictedDeepCCS 1.0 (2019) [M+Na]+ 97.2103688 predictedDarkChem Lite v0.1.0 [M+Na]+ 97.2212688 predictedDarkChem Lite v0.1.0 [M+Na]+ 130.57011 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissu...
- Gene Name
- ESR1
- Uniprot ID
- P03372
- Uniprot Name
- Estrogen receptor
- Molecular Weight
- 66215.45 Da
References
- Naoum F, Kasiotis KM, Magiatis P, Haroutounian SA: Synthesis of novel nitro-substituted triaryl pyrazole derivatives as potential estrogen receptor ligands. Molecules. 2007 Jul 2;12(7):1259-73. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Nuclear hormone receptor. Binds estrogens with an affinity similar to that of ESR1, and activates expression of reporter genes containing estrogen response elements (ERE) in an estrogen-dependent m...
- Gene Name
- ESR2
- Uniprot ID
- Q92731
- Uniprot Name
- Estrogen receptor beta
- Molecular Weight
- 59215.765 Da
References
- Naoum F, Kasiotis KM, Magiatis P, Haroutounian SA: Synthesis of novel nitro-substituted triaryl pyrazole derivatives as potential estrogen receptor ligands. Molecules. 2007 Jul 2;12(7):1259-73. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Not Available
- Gene Name
- ADH1C
- Uniprot ID
- P00326
- Uniprot Name
- Alcohol dehydrogenase 1C
- Molecular Weight
- 39867.27 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52