1-(4-isocyanatophenyl)-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 77496
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: n1(c2ccc(cc2)N=C=O)c(cc(n1)C)C
• Canonical SMILES: O=C=Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C12H11N3O/c1-9-7-10(2)15(14-9)12-5-3-11(4-6-12)13-8-16/h3-7H,1-2H3
• InChIKey: UMLKVWYKGPVEGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-isocyanatophenyl)-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-(4-isocyanatophenyl)-3,5-dimethylpyrazole
• Synonyms: 4-(3,5-Dimethyl-1H-pyrazol-1-yl)phenyl isocyanate; 1-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-isocyanatobenzene; 3,5-Dimethyl-1-(4-isocyanatophenyl)-1H-pyrazole 97%

Database IDs

• CAS Number: 937796-04-8
• MDL Number: MFCD09879976
• PubChem SID: 162042368
• PubChem CID: 24229759

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.298237
• LogD (pH = 7.4): 2.2995348
• Log P: 2.2995515
• Molar Refractivity: 63.2329 cm^3
• Polarizability: 23.233164 Å^3
• Polar Surface Area: 47.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful/Lachrymatory/Moisture Sensitive/Keep Cold/Store under Argon