5-amino-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 254282
• Molecular Formular: C11H9F3N4O
• Molecular Mass: 270.2105696
• Monoisotopic Mass: 270.07284559
• SMILES: c1(c(cnn1c1cc(C(F)(F)F)ccc1)C(=O)N)N
• Canonical SMILES: NC(=O)c1cnn(c1N)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H9F3N4O/c12-11(13,14)6-2-1-3-7(4-6)18-9(15)8(5-17-18)10(16)19/h1-5H,15H2,(H2,16,19)
• InChIKey: VORHMOHTJGBVAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-amino-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
• Synonyms: 5-amino-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide

Database IDs

• MDL Number: MFCD09802120
• PubChem SID: 164310192
• PubChem CID: 17517623

CALCULATED PROPERTIES

• Acid pKa: 13.26314
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6977507
• LogD (pH = 7.4): 1.6979166
• Log P: 1.6979182
• Molar Refractivity: 63.4255 cm^3
• Polarizability: 22.60154 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.48

Product Information

• Purity: 95%