1-(butan-2-yl)-4-chloro-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 283491
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: n1c(c(cn1C(CC)C)Cl)C(=O)O
• Canonical SMILES: CCC(n1cc(c(n1)C(=O)O)Cl)C
• InChI: InChI=1S/C8H11ClN2O2/c1-3-5(2)11-4-6(9)7(10-11)8(12)13/h4-5H,3H2,1-2H3,(H,12,13)
• InChIKey: QXXQAXVEVDNYLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butan-2-yl)-4-chloro-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-chloro-1-(sec-butyl)pyrazole-3-carboxylic acid
• Synonyms: 1-(butan-2-yl)-4-chloro-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD06805224
• PubChem SID: 180669022
• PubChem CID: 19619890

CALCULATED PROPERTIES

• Acid pKa: 3.0360353
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.08533422
• LogD (pH = 7.4): -1.1256934
• Log P: 2.344489
• Molar Refractivity: 60.3418 cm^3
• Polarizability: 18.787083 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.756

Product Information

• Purity: 95%