5-chloro-1,3-dimethyl-4-(2-phenyldiazen-1-yl)-1H-pyrazole

• ChemBase ID: 81299
• Molecular Formular: C11H11ClN4
• Molecular Mass: 234.68484
• Monoisotopic Mass: 234.06722405
• SMILES: n1(c(c(c(n1)C)/N=N/c1ccccc1)Cl)C
• Canonical SMILES: Cc1nn(c(c1/N=N/c1ccccc1)Cl)C
• InChI: InChI=1S/C11H11ClN4/c1-8-10(11(12)16(2)15-8)14-13-9-6-4-3-5-7-9/h3-7H,1-2H3
• InChIKey: VVHYNADMYWBVPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3-dimethyl-4-(2-phenyldiazen-1-yl)-1H-pyrazole
• IUPAC Traditional name: 5-chloro-1,3-dimethyl-4-(2-phenyldiazen-1-yl)pyrazole
• Synonyms: 5-chloro-1,3-dimethyl-4-(2-phenyldiaz-1-enyl)-1H-pyrazole

Database IDs

• CAS Number: 78431-21-7
• MDL Number: MFCD00052749
• PubChem SID: 162068418
• PubChem CID: 2777169

CALCULATED PROPERTIES

• Polarizability: 23.840593 Å^3
• Polar Surface Area: 42.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2573917
• LogD (pH = 7.4): 3.2574246
• Log P: 3.257425
• Molar Refractivity: 78.6778 cm^3