5-chloro-1-methyl-3-(propan-2-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 279161
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: c1(c(nn(c1Cl)C)C(C)C)C(=O)O
• Canonical SMILES: CC(c1nn(c(c1C(=O)O)Cl)C)C
• InChI: InChI=1S/C8H11ClN2O2/c1-4(2)6-5(8(12)13)7(9)11(3)10-6/h4H,1-3H3,(H,12,13)
• InChIKey: DQVXBAUBNHJBDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-methyl-3-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-chloro-3-isopropyl-1-methylpyrazole-4-carboxylic acid
• Synonyms: 5-chloro-1-methyl-3-(propan-2-yl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11185442
• PubChem SID: 164335071
• PubChem CID: 43145636

CALCULATED PROPERTIES

• Acid pKa: 3.127308
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.63189524
• LogD (pH = 7.4): -1.7109303
• Log P: 1.6112942
• Molar Refractivity: 60.8164 cm^3
• Polarizability: 18.717941 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.486

Product Information

• Purity: 95%