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

• ChemBase ID: 245704
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: c1(c(n(nc1CC)C)Cl)C(=O)O
• Canonical SMILES: CCc1nn(c(c1C(=O)O)Cl)C
• InChI: InChI=1S/C7H9ClN2O2/c1-3-4-5(7(11)12)6(8)10(2)9-4/h3H2,1-2H3,(H,11,12)
• InChIKey: WAJBFTAZDQDTDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04117281
• PubChem SID: 164301614
• PubChem CID: 2757509

CALCULATED PROPERTIES

• Acid pKa: 3.140522
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1722413
• LogD (pH = 7.4): -2.2535074
• Log P: 1.0439682
• Molar Refractivity: 56.2419 cm^3
• Polarizability: 16.902605 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.287

Product Information

• Purity: 95%