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

• ChemBase ID: 76045
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: N(=C=O)c1cc(ccc1)c1nn(cc1)C
• Canonical SMILES: O=C=Nc1cccc(c1)c1ccn(n1)C
• InChI: InChI=1S/C11H9N3O/c1-14-6-5-11(13-14)9-3-2-4-10(7-9)12-8-15/h2-7H,1H3
• InChIKey: TWBLKMXEBFQFKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 912569-60-9
• MDL Number: MFCD09817504
• PubChem SID: 162040963
• PubChem CID: 24229629

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3436253
• LogD (pH = 7.4): 2.3437357
• Log P: 2.3437371
• Molar Refractivity: 68.7976 cm^3
• Polarizability: 22.15281 Å^3
• Polar Surface Area: 47.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%