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

• ChemBase ID: 28366
• Molecular Formular: C10H14F3N3
• Molecular Mass: 233.2334696
• Monoisotopic Mass: 233.11398212
• SMILES: c1(nn(c(c1)C1CC1)CCCN)C(F)(F)F
• Canonical SMILES: NCCCn1nc(cc1C1CC1)C(F)(F)F
• InChI: InChI=1S/C10H14F3N3/c11-10(12,13)9-6-8(7-2-3-7)16(15-9)5-1-4-14/h6-7H,1-5,14H2
• InChIKey: YKUPEVVRIXKWBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03419763
• PubChem SID: 160991673
• PubChem CID: 7018526

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4747632
• LogD (pH = 7.4): -1.1137798
• Log P: 1.5511112
• Molar Refractivity: 65.7214 cm^3
• Polarizability: 20.00857 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false