1-[3-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-3-amine

• ChemBase ID: 240600
• Molecular Formular: C9H7F3N4
• Molecular Mass: 228.1738896
• Monoisotopic Mass: 228.0622809
• SMILES: n1(c2c(C(F)(F)F)cccn2)nc(cc1)N
• Canonical SMILES: Nc1ccn(n1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C9H7F3N4/c10-9(11,12)6-2-1-4-14-8(6)16-5-3-7(13)15-16/h1-5H,(H2,13,15)
• InChIKey: NJSHCZKFLAPAOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-[3-(trifluoromethyl)pyridin-2-yl]pyrazol-3-amine
• Synonyms: 1-[3-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD14594772
• PubChem SID: 164296510
• PubChem CID: 61174898

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.077726
• LogD (pH = 7.4): 2.0792105
• Log P: 2.0792296
• Molar Refractivity: 53.5639 cm^3
• Polarizability: 18.2442 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.198

Product Information

• Purity: 95%