1-ethyl-5-(trifluoromethyl)-1H-pyrazol-3-amine

• ChemBase ID: 236786
• Molecular Formular: C6H8F3N3
• Molecular Mass: 179.1430296
• Monoisotopic Mass: 179.06703193
• SMILES: c1(n(nc(c1)N)CC)C(F)(F)F
• Canonical SMILES: CCn1nc(cc1C(F)(F)F)N
• InChI: InChI=1S/C6H8F3N3/c1-2-12-4(6(7,8)9)3-5(10)11-12/h3H,2H2,1H3,(H2,10,11)
• InChIKey: NGWHXPNZMALGFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-(trifluoromethyl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-ethyl-5-(trifluoromethyl)pyrazol-3-amine
• Synonyms: 1-ethyl-5-(trifluoromethyl)-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD09701931
• PubChem SID: 164292696
• PubChem CID: 25247986

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3192728
• LogD (pH = 7.4): 1.3212695
• Log P: 1.321295
• Molar Refractivity: 50.5751 cm^3
• Polarizability: 13.266944 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 1.135

Product Information

• Purity: 95%