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

• ChemBase ID: 242228
• Molecular Formular: C10H9N5
• Molecular Mass: 199.21196
• Monoisotopic Mass: 199.08579531
• SMILES: [N+](=[N-])=NCc1ccc(n2nccc2)cc1
• Canonical SMILES: [N-]=[N+]=NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C10H9N5/c11-14-12-8-9-2-4-10(5-3-9)15-7-1-6-13-15/h1-7H,8H2
• InChIKey: WCLZKLODELKDJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14652667
• PubChem SID: 164298138
• PubChem CID: 55138375

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9979562
• LogD (pH = 7.4): 1.9980127
• Log P: 2.1120589
• Molar Refractivity: 57.5281 cm^3
• Polarizability: 21.495018 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%