7-(difluoromethyl)-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase ID: 38027
• Molecular Formular: C9H11F2N3O2
• Molecular Mass: 231.1993464
• Monoisotopic Mass: 231.08193305
• SMILES: n12c(cc(n1)C(=O)O)NC(CC2C(F)F)C
• Canonical SMILES: FC(C1CC(C)Nc2n1nc(c2)C(=O)O)F
• InChI: InChI=1S/C9H11F2N3O2/c1-4-2-6(8(10)11)14-7(12-4)3-5(13-14)9(15)16/h3-4,6,8,12H,2H2,1H3,(H,15,16)
• InChIKey: QRBDCVYZAXZQLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(difluoromethyl)-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 7-(difluoromethyl)-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: 7-(Difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid; 7-(difluoromethyl)-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD04967190
• PubChem SID: 161001334
• PubChem CID: 5741981

CALCULATED PROPERTIES

• Acid pKa: 3.917002
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.75508404
• LogD (pH = 7.4): -2.3688607
• Log P: 0.8377209
• Molar Refractivity: 62.8385 cm^3
• Polarizability: 18.785732 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.193

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%