NAV

1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID

Identification

Generic Name
1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID
DrugBank Accession Number
DB08790
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 188.1827
Monoisotopic: 188.05857751
Chemical Formula
C10H8N2O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UHematopoietic prostaglandin D synthaseNot AvailableHumans
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
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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
Pyrazole carboxylic acids and derivatives / Benzene and substituted derivatives / Vinylogous amides / Heteroaromatic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds
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Substituents
Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Monocyclic benzene moiety / Organic nitrogen compound
show 8 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ZROILLPDIUNLSE-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N2O2/c13-10(14)8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,(H,13,14)
IUPAC Name
1-phenyl-1H-pyrazole-4-carboxylic acid
SMILES
OC(=O)C1=CN(N=C1)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
121026
PubChem Substance
99445261
ChemSpider
108029
BindingDB
21615
ChEMBL
CHEMBL406105
ZINC
ZINC000004218283
PDBe Ligand
ZZA
PDB Entries
2vcw / 5rsz

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility1.63 mg/mLALOGPS
logP1.3ALOGPS
logP1.72Chemaxon
logS-2.1ALOGPS
pKa (Strongest Acidic)3.42Chemaxon
pKa (Strongest Basic)0.41Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area55.12 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity51.68 m3·mol-1Chemaxon
Polarizability18.83 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9974
Blood Brain Barrier+0.9811
Caco-2 permeable+0.6335
P-glycoprotein substrateNon-substrate0.9366
P-glycoprotein inhibitor INon-inhibitor0.9568
P-glycoprotein inhibitor IINon-inhibitor0.9126
Renal organic cation transporterNon-inhibitor0.8962
CYP450 2C9 substrateNon-substrate0.7573
CYP450 2D6 substrateNon-substrate0.8791
CYP450 3A4 substrateNon-substrate0.6976
CYP450 1A2 substrateNon-inhibitor0.6704
CYP450 2C9 inhibitorNon-inhibitor0.68
CYP450 2D6 inhibitorNon-inhibitor0.8823
CYP450 2C19 inhibitorNon-inhibitor0.608
CYP450 3A4 inhibitorNon-inhibitor0.9052
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8758
Ames testNon AMES toxic0.7429
CarcinogenicityNon-carcinogens0.7688
BiodegradationNot ready biodegradable0.862
Rat acute toxicity2.2776 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9808
hERG inhibition (predictor II)Non-inhibitor0.9585
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0fe0-1900000000-60eff4d40f25047396e1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dr-0900000000-06c26286e924c9b530a0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000l-0900000000-ba0eb077249118b606c2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-702fb86a0dc9c0573e01
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000l-0900000000-77d80228586d2a027ea2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-c62a10ec4f405bfc0dc3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9500000000-90ff3fdd7abdd36b5d23
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-146.807443
predicted
DarkChem Lite v0.1.0
[M-H]-137.47795
predicted
DeepCCS 1.0 (2019)
[M+H]+147.745643
predicted
DarkChem Lite v0.1.0
[M+H]+139.87352
predicted
DeepCCS 1.0 (2019)
[M+Na]+147.445143
predicted
DarkChem Lite v0.1.0
[M+Na]+145.9752
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Hematopoietic 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
  1. 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