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

• ChemBase ID: 236219
• Molecular Formular: C17H13FN2O3
• Molecular Mass: 312.2951232
• Monoisotopic Mass: 312.09102051
• SMILES: c1(c(nn(c1)c1ccc(cc1)F)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)c1nn(cc1C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C17H13FN2O3/c1-23-14-4-2-3-11(9-14)16-15(17(21)22)10-20(19-16)13-7-5-12(18)6-8-13/h2-10H,1H3,(H,21,22)
• InChIKey: PWDYHCRMKJBQHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06358033
• PubChem SID: 164292129
• PubChem CID: 2513387

CALCULATED PROPERTIES

• Acid pKa: 3.3605464
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6058081
• LogD (pH = 7.4): 0.3212944
• Log P: 3.7347536
• Molar Refractivity: 83.1197 cm^3
• Polarizability: 32.85387 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 3.65

Product Information

• Purity: 95%