5-(3-isocyanatophenyl)-1-methyl-1H-pyrazole

• ChemBase ID: 76044
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: N(=C=O)c1cc(ccc1)c1ccnn1C
• Canonical SMILES: O=C=Nc1cccc(c1)c1ccnn1C
• InChI: InChI=1S/C11H9N3O/c1-14-11(5-6-13-14)9-3-2-4-10(7-9)12-8-15/h2-7H,1H3
• InChIKey: ZFRFBJVFEQIMLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-isocyanatophenyl)-1-methyl-1H-pyrazole
• IUPAC Traditional name: 5-(3-isocyanatophenyl)-1-methylpyrazole
• Synonyms: 5-(3-isocyanatophenyl)-1-methyl-1H-pyrazole; 5-(3-Isocyanatophenyl)-1-methyl-1H-pyrazole; 3-(1-Methyl-1H-pyrazol-5-yl)phenyl isocyanate 97%

Database IDs

• CAS Number: 941716-86-5
• MDL Number: MFCD09817502
• PubChem SID: 162040962
• PubChem CID: 24229624

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8777738
• LogD (pH = 7.4): 1.8778865
• Log P: 1.877888
• Molar Refractivity: 69.0471 cm^3
• Polarizability: 22.145529 Å^3
• Polar Surface Area: 47.25 Å^2

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%