2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzonitrile

• ChemBase ID: 100276
• Molecular Formular: C12H8F3N3
• Molecular Mass: 251.2072296
• Monoisotopic Mass: 251.06703193
• SMILES: N#Cc1c(cccc1)c1cc(nn1C)C(F)(F)F
• Canonical SMILES: N#Cc1ccccc1c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C12H8F3N3/c1-18-10(6-11(17-18)12(13,14)15)9-5-3-2-4-8(9)7-16/h2-6H,1H3
• InChIKey: RHTYRUPBJDKBMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzonitrile
• IUPAC Traditional name: 2-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile
• Synonyms: 2-[1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzonitrile 97%; 2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzonitrile

Database IDs

• CAS Number: 910037-17-1
• MDL Number: MFCD09817514
• PubChem SID: 162087769
• PubChem CID: 24229662

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0881267
• LogD (pH = 7.4): 3.0881274
• Log P: 3.0881274
• Molar Refractivity: 71.2984 cm^3
• Polarizability: 22.702003 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-103°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%