4-(5-chloro-3-methyl-1H-pyrazol-1-yl)benzonitrile

• ChemBase ID: 244254
• Molecular Formular: C11H8ClN3
• Molecular Mass: 217.65432
• Monoisotopic Mass: 217.04067495
• SMILES: n1(c(cc(n1)C)Cl)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)n1nc(cc1Cl)C
• InChI: InChI=1S/C11H8ClN3/c1-8-6-11(12)15(14-8)10-4-2-9(7-13)3-5-10/h2-6H,1H3
• InChIKey: TWJYQPGOHHDPKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-3-methyl-1H-pyrazol-1-yl)benzonitrile
• IUPAC Traditional name: 4-(5-chloro-3-methylpyrazol-1-yl)benzonitrile
• Synonyms: 4-(5-chloro-3-methyl-1H-pyrazol-1-yl)benzonitrile

Database IDs

• MDL Number: MFCD21667611
• PubChem SID: 164300164
• PubChem CID: 66020964

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3654318
• LogD (pH = 7.4): 2.3655841
• Log P: 2.365586
• Molar Refractivity: 59.5387 cm^3
• Polarizability: 22.897314 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 2.839

Product Information

• Purity: 95%