2-{[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]amino}benzonitrile

• ChemBase ID: 85322
• Molecular Formular: C18H13ClN4
• Molecular Mass: 320.77562
• Monoisotopic Mass: 320.08287412
• SMILES: n1(c2ccccc2)c(c(/C=N/c2c(cccc2)C#N)c(n1)C)Cl
• Canonical SMILES: N#Cc1ccccc1/N=C/c1c(C)nn(c1Cl)c1ccccc1
• InChI: InChI=1S/C18H13ClN4/c1-13-16(12-21-17-10-6-5-7-14(17)11-20)18(19)23(22-13)15-8-3-2-4-9-15/h2-10,12H,1H3
• InChIKey: BSBKEHJHEHPUDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]amino}benzonitrile
• IUPAC Traditional name: 2-{[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]amino}benzonitrile
• Synonyms: 2-{[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]amino}benzonitrile

Database IDs

• MDL Number: MFCD01571026
• PubChem SID: 162072438
• PubChem CID: 2795287

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.239781
• LogD (pH = 7.4): 4.239846
• Log P: 4.2398467
• Molar Refractivity: 94.8683 cm^3
• Polarizability: 35.047966 Å^3
• Polar Surface Area: 53.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true