4-isocyanato-1,3,5-trimethyl-1H-pyrazole

• ChemBase ID: 91169
• Molecular Formular: C7H9N3O
• Molecular Mass: 151.16586
• Monoisotopic Mass: 151.07456192
• SMILES: n1c(c(c(n1C)C)N=C=O)C
• Canonical SMILES: O=C=Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C7H9N3O/c1-5-7(8-4-11)6(2)10(3)9-5/h1-3H3
• InChIKey: LFXTVSHXGKVTQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanato-1,3,5-trimethyl-1H-pyrazole
• IUPAC Traditional name: 4-isocyanato-1,3,5-trimethylpyrazole
• Synonyms: 4-Isocyanato-1,3-5-trimethyl-1H-pyrazole; 1,3,5-Trimethyl-1H-pyrazol-4-yl isocyanate 97%

Database IDs

• CAS Number: 252956-48-2
• MDL Number: MFCD07772794
• PubChem SID: 162077873
• PubChem CID: 7164550

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.64131045
• LogD (pH = 7.4): 0.64158946
• Log P: 0.641593
• Molar Refractivity: 53.7746 cm^3
• Polarizability: 14.780876 Å^3
• Polar Surface Area: 47.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36.3-40.3°C
• Boiling Point: 76-80°C/2mm

Safety Information

• Storage Warning: Harmful/Irritant