7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase ID: 14899
• Molecular Formular: C9H7F2N3O2
• Molecular Mass: 227.1675864
• Monoisotopic Mass: 227.05063292
• SMILES: n12c(c(cn2)C(=O)O)nc(cc1C(F)F)C
• Canonical SMILES: Cc1cc(C(F)F)n2c(n1)c(cn2)C(=O)O
• InChI: InChI=1S/C9H7F2N3O2/c1-4-2-6(7(10)11)14-8(13-4)5(3-12-14)9(15)16/h2-3,7H,1H3,(H,15,16)
• InChIKey: YYIJNWNMCIXAJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• Synonyms: 7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid; 7-Difluoromethyl-5-methyl-pyrazolo-[1,5-a]pyrimidine-3-carboxylic acid

Database IDs

• CAS Number: 438218-14-5
• MDL Number: MFCD02253706
• PubChem SID: 160978206
• PubChem CID: 842761

CALCULATED PROPERTIES

• Acid pKa: 3.4670062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2738436
• LogD (pH = 7.4): -2.6343982
• Log P: 0.7510148
• Molar Refractivity: 60.5828 cm^3
• Polarizability: 18.096972 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.094

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%