4-isocyanato-5-methyl-1-phenyl-1H-pyrazole

• ChemBase ID: 91170
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: n1cc(c(n1c1ccccc1)C)N=C=O
• Canonical SMILES: O=C=Nc1cnn(c1C)c1ccccc1
• InChI: InChI=1S/C11H9N3O/c1-9-11(12-8-15)7-13-14(9)10-5-3-2-4-6-10/h2-7H,1H3
• InChIKey: IIFVDOYRTLEGHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanato-5-methyl-1-phenyl-1H-pyrazole
• IUPAC Traditional name: 4-isocyanato-5-methyl-1-phenylpyrazole
• Synonyms: 5-Methyl-1-phenyl-1H-pyrazol-4-yl isocyanate; (4-Isocyanato-5-methyl-1H-pyrazol-4-yl)benzene; 4-Isocyanato-5-methyl-1-phenyl-1H-pyrazole 97%

Database IDs

• CAS Number: 799283-97-9
• MDL Number: MFCD02681922
• PubChem SID: 162077874
• PubChem CID: 7164551

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1681724
• LogD (pH = 7.4): 2.1681812
• Log P: 2.1681812
• Molar Refractivity: 58.6414 cm^3
• Polarizability: 21.477985 Å^3
• Polar Surface Area: 47.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-60°C

Safety Information

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