3-(4-isocyanatophenyl)-1-methyl-1H-pyrazole

• ChemBase ID: 76010
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: N(=C=O)c1ccc(cc1)c1nn(cc1)C
• Canonical SMILES: O=C=Nc1ccc(cc1)c1ccn(n1)C
• InChI: InChI=1S/C11H9N3O/c1-14-7-6-11(13-14)9-2-4-10(5-3-9)12-8-15/h2-7H,1H3
• InChIKey: ZKEJKACUGXVHKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-isocyanatophenyl)-1-methyl-1H-pyrazole
• IUPAC Traditional name: 3-(4-isocyanatophenyl)-1-methylpyrazole
• Synonyms: 4-(1-Methyl-1H-pyrazol-3-yl)phenyl isocyanate; 3-(4-Isocyanatophenyl)-1-methyl-1H-pyrazole

Database IDs

• CAS Number: 921938-54-7
• MDL Number: MFCD09702347
• PubChem SID: 162040928
• PubChem CID: 24229468

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3436165
• LogD (pH = 7.4): 2.3437357
• Log P: 2.3437371
• Molar Refractivity: 68.7976 cm^3
• Polarizability: 22.15221 Å^3
• Polar Surface Area: 47.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-70°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Keep Cold

Product Information

• Purity: 97%