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

• ChemBase ID: 242946
• Molecular Formular: C5H7N5
• Molecular Mass: 137.14258
• Monoisotopic Mass: 137.07014525
• SMILES: [N+](=[N-])=NCc1cn(nc1)C
• Canonical SMILES: [N-]=[N+]=NCc1cnn(c1)C
• InChI: InChI=1S/C5H7N5/c1-10-4-5(3-8-10)2-7-9-6/h3-4H,2H2,1H3
• InChIKey: UHRPGVATWKRVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azidomethyl)-1-methyl-1H-pyrazole
• IUPAC Traditional name: 4-(azidomethyl)-1-methylpyrazole
• Synonyms: 4-(azidomethyl)-1-methyl-1H-pyrazole

Database IDs

• MDL Number: MFCD14652307
• PubChem SID: 164298856
• PubChem CID: 61372895

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.33997566
• LogD (pH = 7.4): 0.3400539
• Log P: 0.45410055
• Molar Refractivity: 48.0698 cm^3
• Polarizability: 13.047765 Å^3
• Polar Surface Area: 47.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.379

Product Information

• Purity: 95%