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

• ChemBase ID: 232303
• Molecular Formular: C12H11ClN2O2
• Molecular Mass: 250.68094
• Monoisotopic Mass: 250.05090528
• SMILES: c1(c(n(nc1C)Cc1ccccc1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)nn(c1Cl)Cc1ccccc1
• InChI: InChI=1S/C12H11ClN2O2/c1-8-10(12(16)17)11(13)15(14-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,16,17)
• InChIKey: CVLDMRYLTARUHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-chloro-3-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylic acid
• Synonyms: 1-Benzyl-5-chloro-3-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD04621512
• PubChem SID: 164288213
• PubChem CID: 2393574

CALCULATED PROPERTIES

• Acid pKa: 3.1457093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14648871
• LogD (pH = 7.4): -1.2292895
• Log P: 2.060286
• Molar Refractivity: 76.2276 cm^3
• Polarizability: 24.555904 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 2.28

Product Information

• Purity: 95%