4-(2-azidoethyl)-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 91387
• Molecular Formular: C7H11N5
• Molecular Mass: 165.19574
• Monoisotopic Mass: 165.10144538
• SMILES: n1c(C)c(c([nH]1)C)CCN=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C7H11N5/c1-5-7(3-4-9-12-8)6(2)11-10-5/h3-4H2,1-2H3,(H,10,11)
• InChIKey: VVUMWLYCDGIOJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-azidoethyl)-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 4-(2-azidoethyl)-3,5-dimethyl-2H-pyrazole
• Synonyms: 4-(2-Azidoethyl)-3,5-dimethyl-1H-pyrazole; 2-(3,5-Dimethyl-1H-pyrazol-4-yl)ethyl azide

Database IDs

• CAS Number: 423176-40-3
• MDL Number: MFCD04038988
• PubChem SID: 162078086
• PubChem CID: 4589527

CALCULATED PROPERTIES

• Acid pKa: 4.7194905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8497609
• LogD (pH = 7.4): 0.83618397
• Log P: 0.8314828
• Molar Refractivity: 47.35 cm^3
• Polarizability: 16.555992 Å^3
• Polar Surface Area: 58.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant