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

• ChemBase ID: 113751
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: c1(n(nc(c1C(=O)O)C)c1ccccc1)Cl
• Canonical SMILES: OC(=O)c1c(C)nn(c1Cl)c1ccccc1
• InChI: InChI=1S/C11H9ClN2O2/c1-7-9(11(15)16)10(12)14(13-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,15,16)
• InChIKey: UTAROPFLQDDMNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1140-38-1
• MDL Number: MFCD00548507
• PubChem SID: 162098863
• PubChem CID: 839949

CALCULATED PROPERTIES

• Acid pKa: 3.111635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21884376
• LogD (pH = 7.4): -1.2967128
• Log P: 2.1670728
• Molar Refractivity: 61.0733 cm^3
• Polarizability: 23.453272 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Partition Coefficient: 2.466
• Hydrophobicity(logP): 2.451

Product Information

• Purity: 95%; 95+%