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

Status : experimental

Chemical Classification

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.

Phenylpyrazoles

Organic compounds

Organoheterocyclic compounds

Azoles

Pyrazoles

Calculated Property

kind Value Source
logP 1.3 ALOGPS
logS -2.1 ALOGPS
Water Solubility 1.63e+00 g/l ALOGPS
logP 1.72 ChemAxon
IUPAC Name 1-phenyl-1H-pyrazole-4-carboxylic acid ChemAxon
Traditional IUPAC Name 1-phenylpyrazole-4-carboxylic acid ChemAxon
Molecular Weight 188.1827 ChemAxon
Monoisotopic Weight 188.05857751 ChemAxon
SMILES OC(=O)C1=CN(N=C1)C1=CC=CC=C1 ChemAxon
Molecular Formula C10H8N2O2 ChemAxon
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) ChemAxon
InChIKey InChIKey=ZROILLPDIUNLSE-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 55.12 ChemAxon
Refractivity 51.68 ChemAxon
Polarizability 18.83 ChemAxon
Rotatable Bond Count 2 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 3.42 ChemAxon
pKa (strongest basic) 0.4 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Hematopoietic prostaglandin D synthase : in Human