1-({4-[(trifluoromethyl)sulfanyl]phenyl}methyl)-1H-pyrazol-5-amine

• ChemBase ID: 244128
• Molecular Formular: C11H10F3N3S
• Molecular Mass: 273.2774096
• Monoisotopic Mass: 273.054753
• SMILES: n1(c(ccn1)N)Cc1ccc(SC(F)(F)F)cc1
• Canonical SMILES: Nc1ccnn1Cc1ccc(cc1)SC(F)(F)F
• InChI: InChI=1S/C11H10F3N3S/c12-11(13,14)18-9-3-1-8(2-4-9)7-17-10(15)5-6-16-17/h1-6H,7,15H2
• InChIKey: WSFGGVPEMHNJKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-[(trifluoromethyl)sulfanyl]phenyl}methyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-({4-[(trifluoromethyl)sulfanyl]phenyl}methyl)pyrazol-3-amine
• Synonyms: 1-({4-[(trifluoromethyl)sulfanyl]phenyl}methyl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD09735828
• PubChem SID: 164300038
• PubChem CID: 16789067

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3512745
• LogD (pH = 7.4): 3.3546274
• Log P: 3.3546703
• Molar Refractivity: 76.5132 cm^3
• Polarizability: 23.826693 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.098

Product Information

• Purity: 95%