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

• ChemBase ID: 283025
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: c1(c(n(nc1C)CC)Cl)C(=O)O
• Canonical SMILES: CCn1nc(c(c1Cl)C(=O)O)C
• InChI: InChI=1S/C7H9ClN2O2/c1-3-10-6(8)5(7(11)12)4(2)9-10/h3H2,1-2H3,(H,11,12)
• InChIKey: PCQXUQOQZIPAGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14619995
• PubChem SID: 180668556
• PubChem CID: 54595583

CALCULATED PROPERTIES

• Acid pKa: 3.151988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5136714
• LogD (pH = 7.4): -2.596877
• Log P: 0.67957675
• Molar Refractivity: 56.3636 cm^3
• Polarizability: 16.903048 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.887

Product Information

• Purity: 95%