4-isocyanato-3,5-dimethyl-1-phenyl-1H-pyrazole

• ChemBase ID: 310536
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: n1(nc(c(c1C)N=C=O)C)c1ccccc1
• Canonical SMILES: O=C=Nc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C12H11N3O/c1-9-12(13-8-16)10(2)15(14-9)11-6-4-3-5-7-11/h3-7H,1-2H3
• InChIKey: FDFNCUNVKIOCAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanato-3,5-dimethyl-1-phenyl-1H-pyrazole
• IUPAC Traditional name: 4-isocyanato-3,5-dimethyl-1-phenylpyrazole
• Synonyms: 4-isocyanato-3,5-dimethyl-1-phenyl-1H-pyrazole

Database IDs

• CAS Number: 637335-93-4
• MDL Number: MFCD09055409

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2994401
• LogD (pH = 7.4): 2.29955
• Log P: 2.2995515
• Molar Refractivity: 63.2329 cm^3
• Polarizability: 23.240192 Å^3
• Polar Surface Area: 47.25 Å^2