1-(6-chloropyridin-2-yl)-3-methyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-amine

• ChemBase ID: 39834
• Molecular Formular: C16H12ClF3N4
• Molecular Mass: 352.7414896
• Monoisotopic Mass: 352.07025874
• SMILES: c1(cccc(c1)c1c(n(nc1C)c1cccc(n1)Cl)N)C(F)(F)F
• Canonical SMILES: Clc1cccc(n1)n1nc(c(c1N)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H12ClF3N4/c1-9-14(10-4-2-5-11(8-10)16(18,19)20)15(21)24(23-9)13-7-3-6-12(17)22-13/h2-8H,21H2,1H3
• InChIKey: SUHULVLNYQPDRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridin-2-yl)-3-methyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(6-chloropyridin-2-yl)-5-methyl-4-[3-(trifluoromethyl)phenyl]pyrazol-3-amine
• Synonyms: 1-(6-Chloro-2-pyridinyl)-3-methyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-amine; 1-(6-Chloropyridin-2-yl)-3-methyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-amine; 5-Amino-1-(6-chloropyridin-2-yl)-3-methyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrazole

Database IDs

• MDL Number: MFCD03791148
• PubChem SID: 161003141
• PubChem CID: 2782961

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.173245
• LogD (pH = 7.4): 4.1768346
• Log P: 4.1768804
• Molar Refractivity: 88.0975 cm^3
• Polarizability: 32.639977 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 95 °C; 92-95°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%