4-isothiocyanato-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 229072
• Molecular Formular: C12H11N3OS
• Molecular Mass: 245.30024
• Monoisotopic Mass: 245.06228299
• SMILES: c1(=O)c(c(n(n1c1ccccc1)C)C)N=C=S
• Canonical SMILES: S=C=Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C12H11N3OS/c1-9-11(13-8-17)12(16)15(14(9)2)10-6-4-3-5-7-10/h3-7H,1-2H3
• InChIKey: GJYUDKCCGFCEBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanato-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-isothiocyanato-1,5-dimethyl-2-phenylpyrazol-3-one
• Synonyms: 4-Isothiocyanato-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one

Database IDs

• CAS Number: 91397-03-4
• MDL Number: MFCD03147327
• PubChem SID: 164284982
• PubChem CID: 618584

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0300756
• LogD (pH = 7.4): 2.0300756
• Log P: 2.0300756
• Molar Refractivity: 71.452 cm^3
• Polarizability: 26.61311 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.056

Product Information

• Purity: 95%