5-methyl-2-phenyl-4-(2-phenyldiazen-1-yl)-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 129645
• Molecular Formular: C16H14N4O
• Molecular Mass: 278.30856
• Monoisotopic Mass: 278.11676109
• SMILES: Cc1[nH]n(c2ccccc2)c(=O)c1/N=N/c1ccccc1
• Canonical SMILES: Cc1[nH]n(c(=O)c1/N=N/c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H14N4O/c1-12-15(18-17-13-8-4-2-5-9-13)16(21)20(19-12)14-10-6-3-7-11-14/h2-11,19H,1H3
• InChIKey: XOCUHWXGSSSCTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-phenyl-4-(2-phenyldiazen-1-yl)-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 5-methyl-2-phenyl-4-(2-phenyldiazen-1-yl)-1H-pyrazol-3-one
• Synonyms: Solvent Yellow 16; C.I. disperse yellow; C.I. 12700; 4-phenylazo-1-phenyl-3-methyl-5-pyrazolone; 2,4-dihydro-5-methyl-2-phenyl-4-(phenylazo)-3H-pyrazol-3-one; Sudan Yellow 3G

Database IDs

• CAS Number: 4314-14-1
• PubChem SID: 162223934
• PubChem CID: 5395801
• Chemspider ID: 14850402
• Wikipedia Title: Sudan_Yellow_3G

CALCULATED PROPERTIES

• Acid pKa: 6.129461
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2200856
• LogD (pH = 7.4): 2.3370376
• Log P: 3.3056228
• Molar Refractivity: 94.4263 cm^3
• Polarizability: 30.31406 Å^3
• Polar Surface Area: 57.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true