3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)butanoic acid

• ChemBase ID: 30713
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: n1(nc(c(c1C)Cl)C)C(CC(=O)O)C
• Canonical SMILES: OC(=O)CC(n1nc(c(c1C)Cl)C)C
• InChI: InChI=1S/C9H13ClN2O2/c1-5(4-8(13)14)12-7(3)9(10)6(2)11-12/h5H,4H2,1-3H3,(H,13,14)
• InChIKey: FRWXGXNZFHQBNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)butanoic acid
• IUPAC Traditional name: 3-(4-chloro-3,5-dimethylpyrazol-1-yl)butanoic acid
• Synonyms: 3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)butanoic acid; 3-(4-Chloro-3,5-dimethyl-pyrazol-1-yl)-butyric acid

Database IDs

• MDL Number: MFCD05668685
• PubChem SID: 160994020
• PubChem CID: 3159308

CALCULATED PROPERTIES

• Acid pKa: 3.9332266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14835401
• LogD (pH = 7.4): -1.7508684
• Log P: 1.2630796
• Molar Refractivity: 64.7102 cm^3
• Polarizability: 20.532803 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.044

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%