1-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-4-amine

• ChemBase ID: 98912
• Molecular Formular: C8H6F3N5
• Molecular Mass: 229.1619496
• Monoisotopic Mass: 229.05752988
• SMILES: n1(c2nc(ccn2)C(F)(F)F)cc(cn1)N
• Canonical SMILES: Nc1cnn(c1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C8H6F3N5/c9-8(10,11)6-1-2-13-7(15-6)16-4-5(12)3-14-16/h1-4H,12H2
• InChIKey: ZGYFPHRJRSUQEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrazol-4-amine
• Synonyms: 1-[4-(Trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-4-amine; 4-Amino-1-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazole

Database IDs

• PubChem SID: 162105219
• PubChem CID: 45933729

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.249105
• LogD (pH = 7.4): 1.2491127
• Log P: 1.2491128
• Molar Refractivity: 51.3321 cm^3
• Polarizability: 17.489878 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant