2-[4-chloro-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetic acid

• ChemBase ID: 24894
• Molecular Formular: C7H7ClF2N2O2
• Molecular Mass: 224.5924864
• Monoisotopic Mass: 224.01641159
• SMILES: n1(nc(c(c1C)Cl)C(F)F)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)Cl)C(F)F
• InChI: InChI=1S/C7H7ClF2N2O2/c1-3-5(8)6(7(9)10)11-12(3)2-4(13)14/h7H,2H2,1H3,(H,13,14)
• InChIKey: PIZCTIAZNNVZBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-chloro-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetic acid
• IUPAC Traditional name: [4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetic acid
• Synonyms: 2-[4-chloro-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetic acid; [4-Chloro-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetic acid

Database IDs

• MDL Number: MFCD03419334
• PubChem SID: 160988201
• PubChem CID: 1229759

CALCULATED PROPERTIES

• Acid pKa: 3.1189053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1251383
• LogD (pH = 7.4): -2.2300425
• Log P: 1.2287393
• Molar Refractivity: 55.7308 cm^3
• Polarizability: 16.766453 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.131

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%