3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propan-1-amine

• ChemBase ID: 122146
• Molecular Formular: C8H12F3N3
• Molecular Mass: 207.1961896
• Monoisotopic Mass: 207.09833206
• SMILES: c1(nn(c(c1)C)CCCN)C(F)(F)F
• Canonical SMILES: NCCCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C8H12F3N3/c1-6-5-7(8(9,10)11)13-14(6)4-2-3-12/h5H,2-4,12H2,1H3
• InChIKey: AKQDGIVPYKSDKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propan-1-amine
• IUPAC Traditional name: 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-amine
• Synonyms: 3-(5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)propan-1-amine

Database IDs

• PubChem SID: 162216499
• PubChem CID: 7018524

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8985335
• LogD (pH = 7.4): -1.5375491
• Log P: 1.127342
• Molar Refractivity: 58.528 cm^3
• Polarizability: 17.101477 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true