4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-3-amine

• ChemBase ID: 51743
• Molecular Formular: C9H6ClF3N4
• Molecular Mass: 262.6189496
• Monoisotopic Mass: 262.02330855
• SMILES: c1(c2ncc(C(F)(F)F)cc2Cl)c(n[nH]c1)N
• Canonical SMILES: Clc1cc(cnc1c1c[nH]nc1N)C(F)(F)F
• InChI: InChI=1S/C9H6ClF3N4/c10-6-1-4(9(11,12)13)2-15-7(6)5-3-16-17-8(5)14/h1-3H,(H3,14,16,17)
• InChIKey: FRFXHXOPUYDYOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-3-amine
• IUPAC Traditional name: 4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-3-amine
• Synonyms: 4-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD16622823
• PubChem SID: 162056506
• PubChem CID: 49757444

CALCULATED PROPERTIES

• Acid pKa: 15.154156
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3371947
• LogD (pH = 7.4): 2.340219
• Log P: 2.340258
• Molar Refractivity: 58.1451 cm^3
• Polarizability: 21.447725 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 168 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%