7-(chlorodifluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase ID: 38017
• Molecular Formular: C9H6ClF2N3O2
• Molecular Mass: 261.6126464
• Monoisotopic Mass: 261.01166057
• SMILES: n12c(C(F)(F)Cl)cc(nc1cc(n2)C(=O)O)C
• Canonical SMILES: Cc1nc2cc(nn2c(c1)C(Cl)(F)F)C(=O)O
• InChI: InChI=1S/C9H6ClF2N3O2/c1-4-2-6(9(10,11)12)15-7(13-4)3-5(14-15)8(16)17/h2-3H,1H3,(H,16,17)
• InChIKey: XKXGJLSKVFZORV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(chlorodifluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 7-(chlorodifluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: 7-[Chloro(difluoro)methyl]-5-methylpyrazolo-[1,5-a]pyrimidine-2-carboxylic acid; 7-(chlorodifluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD04045223
• PubChem SID: 161001324
• PubChem CID: 974429

CALCULATED PROPERTIES

• Acid pKa: 3.1333919
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5076063
• LogD (pH = 7.4): -1.624183
• Log P: 1.8323122
• Molar Refractivity: 65.9353 cm^3
• Polarizability: 20.077097 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.997

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%