4-(azidomethyl)-1-phenyl-1H-pyrazole

• ChemBase ID: 242168
• Molecular Formular: C10H9N5
• Molecular Mass: 199.21196
• Monoisotopic Mass: 199.08579531
• SMILES: n1(ncc(c1)CN=[N+]=[N-])c1ccccc1
• Canonical SMILES: [N-]=[N+]=NCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C10H9N5/c11-14-12-6-9-7-13-15(8-9)10-4-2-1-3-5-10/h1-5,7-8H,6H2
• InChIKey: ZFNYYHMMXPLFOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azidomethyl)-1-phenyl-1H-pyrazole
• IUPAC Traditional name: 4-(azidomethyl)-1-phenylpyrazole
• Synonyms: 4-(azidomethyl)-1-phenyl-1H-pyrazole

Database IDs

• MDL Number: MFCD14652353
• PubChem SID: 164298078
• PubChem CID: 55136546

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9979824
• LogD (pH = 7.4): 1.9980129
• Log P: 2.1120589
• Molar Refractivity: 57.5281 cm^3
• Polarizability: 21.495565 Å^3
• Polar Surface Area: 47.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.318

Product Information

• Purity: 95%