9-(trifluoromethyl)-5H,6H,7H,8H-pyrazolo[3,2-b]quinazoline-2-carboxylic acid

• ChemBase ID: 13034
• Molecular Formular: C12H10F3N3O2
• Molecular Mass: 285.2219096
• Monoisotopic Mass: 285.07251124
• SMILES: n12c(nc3c(c1C(F)(F)F)CCCC3)cc(n2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2n(n1)c(c1c(n2)CCCC1)C(F)(F)F
• InChI: InChI=1S/C12H10F3N3O2/c13-12(14,15)10-6-3-1-2-4-7(6)16-9-5-8(11(19)20)17-18(9)10/h5H,1-4H2,(H,19,20)
• InChIKey: CUQZKWQVZFPFFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(trifluoromethyl)-5H,6H,7H,8H-pyrazolo[3,2-b]quinazoline-2-carboxylic acid
• IUPAC Traditional name: 9-(trifluoromethyl)-5H,6H,7H,8H-pyrazolo[3,2-b]quinazoline-2-carboxylic acid
• Synonyms: 9-Trifluoromethyl-5,6,7,8-tetrahydro-pyrazolo-[5,1-b]quinazoline-2-carboxylic acid

Database IDs

• MDL Number: MFCD03044657
• PubChem SID: 160976341
• PubChem CID: 845265

CALCULATED PROPERTIES

• Acid pKa: 3.1331735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4803676
• LogD (pH = 7.4): -0.63609284
• Log P: 2.8204255
• Molar Refractivity: 73.5674 cm^3
• Polarizability: 22.6329 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false