5-(1-methylcyclopropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase ID: 13026
• Molecular Formular: C12H10F3N3O2
• Molecular Mass: 285.2219096
• Monoisotopic Mass: 285.07251124
• SMILES: n12c(nc(cc1C(F)(F)F)C1(C)CC1)cc(n2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)nc(cc2C(F)(F)F)C1(C)CC1
• InChI: InChI=1S/C12H10F3N3O2/c1-11(2-3-11)7-5-8(12(13,14)15)18-9(16-7)4-6(17-18)10(19)20/h4-5H,2-3H2,1H3,(H,19,20)
• InChIKey: UVQZUXPEYVUBAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-methylcyclopropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 5-(1-methylcyclopropyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: 5-(1-Methyl-cyclopropyl)-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD03043652
• PubChem SID: 160976333
• PubChem CID: 3145956

CALCULATED PROPERTIES

• Acid pKa: 3.13312
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.62132627
• LogD (pH = 7.4): -0.4950909
• Log P: 2.9614363
• Molar Refractivity: 73.0007 cm^3
• Polarizability: 22.699734 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false