1,5-dimethyl-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 229665
• Molecular Formular: C15H18N4OS
• Molecular Mass: 302.39462
• Monoisotopic Mass: 302.12013222
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NC1=NCC(S1)C
• Canonical SMILES: CC1CN=C(S1)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C15H18N4OS/c1-10-9-16-15(21-10)17-13-11(2)18(3)19(14(13)20)12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,16,17)
• InChIKey: COSVVTJEOMTYFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 1,5-dimethyl-4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]-2-phenylpyrazol-3-one
• Synonyms: 1,5-Dimethyl-4-(5-methyl-4,5-dihydro-thiazol-2-ylamino)-2-phenyl-1,2-dihydro-pyrazol-3-one

Database IDs

• MDL Number: MFCD03152500
• PubChem SID: 164285575
• PubChem CID: 4463301

CALCULATED PROPERTIES

• Acid pKa: 16.07666
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7608967
• LogD (pH = 7.4): 1.8336992
• Log P: 1.8347118
• Molar Refractivity: 86.9838 cm^3
• Polarizability: 32.48527 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.916

Product Information

• Purity: 95%