5-amino-1-[3-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 93700
• Molecular Formular: C10H7F3N4O2
• Molecular Mass: 272.1833896
• Monoisotopic Mass: 272.05211014
• SMILES: n1cc(c(n1c1ncccc1C(F)(F)F)N)C(=O)O
• Canonical SMILES: OC(=O)c1cnn(c1N)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C10H7F3N4O2/c11-10(12,13)6-2-1-3-15-8(6)17-7(14)5(4-16-17)9(18)19/h1-4H,14H2,(H,18,19)
• InChIKey: WEEKUPDRONJNKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-[3-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-amino-1-[3-(trifluoromethyl)pyridin-2-yl]pyrazole-4-carboxylic acid
• Synonyms: 5-Amino-1-[3-(trifluoromethyl)-2-pyridyl]pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD06808546
• PubChem SID: 162080385
• PubChem CID: 26985241

CALCULATED PROPERTIES

• Acid pKa: 4.0902963
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4469308
• LogD (pH = 7.4): -1.2306892
• Log P: 1.8816459
• Molar Refractivity: 59.7599 cm^3
• Polarizability: 20.79962 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant