4-chloro-3-phenyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 120824
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: c1(c(c(n[nH]1)c1ccccc1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]nc(c1Cl)c1ccccc1
• InChI: InChI=1S/C10H7ClN2O2/c11-7-8(6-4-2-1-3-5-6)12-13-9(7)10(14)15/h1-5H,(H,12,13)(H,14,15)
• InChIKey: NNLLNZASHRANFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-phenyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4-chloro-5-phenyl-2H-pyrazole-3-carboxylic acid
• Synonyms: 4-chloro-3-phenyl-1H-pyrazole-5-carboxylic acid

Database IDs

• PubChem SID: 162215177
• PubChem CID: 26343123

CALCULATED PROPERTIES

• Acid pKa: 3.393887
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.39745393
• LogD (pH = 7.4): -0.91228837
• Log P: 2.492134
• Molar Refractivity: 56.4481 cm^3
• Polarizability: 22.355026 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true