3-(3-chloro-4-methoxyphenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 120873
• Molecular Formular: C11H9ClN2O3
• Molecular Mass: 252.65376
• Monoisotopic Mass: 252.03016984
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)Cl)C(=O)O
• Canonical SMILES: COc1ccc(cc1Cl)c1n[nH]cc1C(=O)O
• InChI: InChI=1S/C11H9ClN2O3/c1-17-9-3-2-6(4-8(9)12)10-7(11(15)16)5-13-14-10/h2-5H,1H3,(H,13,14)(H,15,16)
• InChIKey: ARJWVVAGGJKBHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-4-methoxyphenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(3-chloro-4-methoxyphenyl)-1H-pyrazole-4-carboxylic acid
• Synonyms: 3-(3-chloro-4-methoxyphenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• PubChem SID: 162215226
• PubChem CID: 50889252

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 0.2969916
• LogD (pH = 7.4): -0.9961202
• Log P: 2.4144619
• Molar Refractivity: 63.0338 cm^3
• Polarizability: 24.855373 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.3844514
• H Acceptors: 4