1-(3-cyanophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 248552
• Molecular Formular: C12H9N3O2
• Molecular Mass: 227.21876
• Monoisotopic Mass: 227.06947654
• SMILES: n1n(c(cc1C(=O)O)C)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)n1nc(cc1C)C(=O)O
• InChI: InChI=1S/C12H9N3O2/c1-8-5-11(12(16)17)14-15(8)10-4-2-3-9(6-10)7-13/h2-6H,1H3,(H,16,17)
• InChIKey: RZIKVFGCJNRAHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyanophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid
• Synonyms: 1-(3-cyanophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD17293356
• PubChem SID: 164304462
• PubChem CID: 18549360

CALCULATED PROPERTIES

• Acid pKa: 3.1681933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15015918
• LogD (pH = 7.4): -1.2929277
• Log P: 2.158155
• Molar Refractivity: 62.1752 cm^3
• Polarizability: 23.345295 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 2.03

Product Information

• Purity: 95%