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

• ChemBase ID: 238109
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: c1(c(n(nc1C)CCCC)Cl)C(=O)O
• Canonical SMILES: CCCCn1nc(c(c1Cl)C(=O)O)C
• InChI: InChI=1S/C9H13ClN2O2/c1-3-4-5-12-8(10)7(9(13)14)6(2)11-12/h3-5H2,1-2H3,(H,13,14)
• InChIKey: VTLWIDDZVIOQSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655124
• PubChem SID: 164294019
• PubChem CID: 3791012

CALCULATED PROPERTIES

• Acid pKa: 3.1516352
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5466032
• LogD (pH = 7.4): -1.6297896
• Log P: 1.6474078
• Molar Refractivity: 65.4886 cm^3
• Polarizability: 20.538687 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 2.099

Product Information

• Purity: 95%