4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(trifluoromethyl)benzonitrile

• ChemBase ID: 263826
• Molecular Formular: C13H10F3N3
• Molecular Mass: 265.2338096
• Monoisotopic Mass: 265.082682
• SMILES: n1(nc(cc1C)C)c1cc(C(F)(F)F)c(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1C(F)(F)F)n1nc(cc1C)C
• InChI: InChI=1S/C13H10F3N3/c1-8-5-9(2)19(18-8)11-4-3-10(7-17)12(6-11)13(14,15)16/h3-6H,1-2H3
• InChIKey: DTBSPBRLAFAIOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)benzonitrile
• Synonyms: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(trifluoromethyl)benzonitrile

Database IDs

• MDL Number: MFCD12557247
• PubChem SID: 164319736
• PubChem CID: 43138549

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1226265
• LogD (pH = 7.4): 3.123924
• Log P: 3.1239405
• Molar Refractivity: 65.8562 cm^3
• Polarizability: 23.818224 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.298

Product Information

• Purity: 95%