5-(chlorodifluoromethyl)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 282933
• Molecular Formular: C7H7ClF2N2O2
• Molecular Mass: 224.5924864
• Monoisotopic Mass: 224.01641159
• SMILES: c1(c(c(nn1C)C)C(=O)O)C(F)(F)Cl
• Canonical SMILES: OC(=O)c1c(C)nn(c1C(Cl)(F)F)C
• InChI: InChI=1S/C7H7ClF2N2O2/c1-3-4(6(13)14)5(7(8,9)10)12(2)11-3/h1-2H3,(H,13,14)
• InChIKey: GGPGOZUVJYLLKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chlorodifluoromethyl)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-(chlorodifluoromethyl)-1,3-dimethylpyrazole-4-carboxylic acid
• Synonyms: 5-(chlorodifluoromethyl)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD22196672
• PubChem SID: 180668464
• PubChem CID: 73994607

CALCULATED PROPERTIES

• Acid pKa: 3.1546955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1757885
• LogD (pH = 7.4): -2.266779
• Log P: 1.0234665
• Molar Refractivity: 57.4951 cm^3
• Polarizability: 16.630224 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 1.028

Product Information

• Purity: 95%