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

• ChemBase ID: 91896
• Molecular Formular: C5H5ClN2O2
• Molecular Mass: 160.5584
• Monoisotopic Mass: 160.00395509
• SMILES: n1cc(c(n1C)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cnn(c1Cl)C
• InChI: InChI=1S/C5H5ClN2O2/c1-8-4(6)3(2-7-8)5(9)10/h2H,1H3,(H,9,10)
• InChIKey: SDYOVMHXYNKROV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-chloro-1-methylpyrazole-4-carboxylic acid
• Synonyms: 4-Carboxy-5-chloro-1-methyl-1H-pyrazole; 5-Chloro-1-methyl-1H-pyrazole-4-carboxylic acid 95%

Database IDs

• CAS Number: 54367-66-7
• MDL Number: MFCD02089694
• PubChem SID: 162078594
• PubChem CID: 2735774

CALCULATED PROPERTIES

• Acid pKa: 3.3113387
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7980436
• LogD (pH = 7.4): -3.046764
• Log P: 0.3777441
• Molar Refractivity: 47.0235 cm^3
• Polarizability: 13.3610525 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-198°C

Safety Information

• Storage Warning: Irritant