4-{2-[(5E)-2-imino-2,5-dihydro-1,3-thiazol-5-ylidene]hydrazin-1-yl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 229555
• Molecular Formular: C14H14N6OS
• Molecular Mass: 314.36556
• Monoisotopic Mass: 314.0949801
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)N/N=C\1/SC(=N)N=C1
• Canonical SMILES: N=C1N=C/C(=N\Nc2c(C)n(n(c2=O)c2ccccc2)C)/S1
• InChI: InChI=1S/C14H14N6OS/c1-9-12(18-17-11-8-16-14(15)22-11)13(21)20(19(9)2)10-6-4-3-5-7-10/h3-8,15,18H,1-2H3/b15-14?,17-11+
• InChIKey: NXTDNWQDJHBKBR-HBLJHXSTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(5E)-2-imino-2,5-dihydro-1,3-thiazol-5-ylidene]hydrazin-1-yl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-{2-[(5E)-2-imino-1,3-thiazol-5-ylidene]hydrazin-1-yl}-1,5-dimethyl-2-phenylpyrazol-3-one
• Synonyms: 4-[N'-(2-Imino-2H-thiazol-5-ylidene)-hydrazino]-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one

Database IDs

• MDL Number: MFCD06654905
• PubChem SID: 164285465
• PubChem CID: 6408835

CALCULATED PROPERTIES

• Acid pKa: 13.889103
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.675517
• LogD (pH = 7.4): 1.678895
• Log P: 1.6789384
• Molar Refractivity: 108.679 cm^3
• Polarizability: 32.14119 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.13

Product Information

• Purity: 95%