3-(4-nitrophenyl)-1H-pyrazole
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Identification
- Generic Name
- 3-(4-nitrophenyl)-1H-pyrazole
- DrugBank Accession Number
- DB08695
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 189.1708
Monoisotopic: 189.053826483 - Chemical Formula
- C9H7N3O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHematopoietic prostaglandin D synthase 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
- Not Available
Interactions
- Drug Interactions
- 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Pyrazoles
- Direct Parent
- Phenylpyrazoles
- Alternative Parents
- Nitrobenzenes / Nitroaromatic compounds / Heteroaromatic compounds / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic zwitterions / Organic oxides show 1 more
- Substituents
- Allyl-type 1,3-dipolar organic compound / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / C-nitro compound / Heteroaromatic compound / Hydrocarbon derivative / Monocyclic benzene moiety / Nitroaromatic compound / Nitrobenzene show 11 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- K0B6P40GV5
- CAS number
- Not Available
- InChI Key
- IPIYADCDDIUVPS-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H7N3O2/c13-12(14)8-3-1-7(2-4-8)9-5-6-10-11-9/h1-6H,(H,10,11)
- IUPAC Name
- 3-(4-nitrophenyl)-1H-pyrazole
- SMILES
- [O-][N+](=O)C1=CC=C(C=C1)C1=NNC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 2737071
- PubChem Substance
- 99445166
- ChemSpider
- 2018720
- ChEMBL
- CHEMBL264950
- ZINC
- ZINC000003884177
- PDBe Ligand
- VC3
- PDB Entries
- 2vcz
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.75 mg/mL ALOGPS logP 2.27 ALOGPS logP 2.25 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 14.68 Chemaxon pKa (Strongest Basic) 2.44 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 71.82 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 50.83 m3·mol-1 Chemaxon Polarizability 18.17 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9961 Blood Brain Barrier + 0.9727 Caco-2 permeable + 0.5584 P-glycoprotein substrate Non-substrate 0.9203 P-glycoprotein inhibitor I Non-inhibitor 0.9481 P-glycoprotein inhibitor II Non-inhibitor 0.8995 Renal organic cation transporter Non-inhibitor 0.8631 CYP450 2C9 substrate Non-substrate 0.8334 CYP450 2D6 substrate Non-substrate 0.846 CYP450 3A4 substrate Non-substrate 0.5896 CYP450 1A2 substrate Inhibitor 0.9024 CYP450 2C9 inhibitor Non-inhibitor 0.7484 CYP450 2D6 inhibitor Non-inhibitor 0.8579 CYP450 2C19 inhibitor Inhibitor 0.6827 CYP450 3A4 inhibitor Non-inhibitor 0.8825 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8597 Ames test AMES toxic 0.8798 Carcinogenicity Non-carcinogens 0.6566 Biodegradation Not ready biodegradable 0.9926 Rat acute toxicity 2.5993 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8325 hERG inhibition (predictor II) Non-inhibitor 0.9136
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000e-3900000000-b94cb6ea842a0180f355 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 145.8220754 predictedDarkChem Lite v0.1.0 [M-H]- 142.99228 predictedDeepCCS 1.0 (2019) [M+H]+ 147.1322754 predictedDarkChem Lite v0.1.0 [M+H]+ 145.20604 predictedDeepCCS 1.0 (2019) [M+Na]+ 146.4333754 predictedDarkChem Lite v0.1.0 [M+Na]+ 151.1748 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHematopoietic prostaglandin D synthase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein homodimerization activity
- Specific Function
- Bifunctional enzyme which catalyzes both the conversion of PGH2 to PGD2, a prostaglandin involved in smooth muscle contraction/relaxation and a potent inhibitor of platelet aggregation, and the con...
- Gene Name
- HPGDS
- Uniprot ID
- O60760
- Uniprot Name
- Hematopoietic prostaglandin D synthase
- Molecular Weight
- 23343.65 Da
References
- 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 September 15, 2010 21:34 / Updated at June 12, 2020 16:52