4-methoxy-3-[5-(1H-pyrazol-1-yl)-1H-1,2,3,4-tetrazol-1-yl]aniline

• ChemBase ID: 123939
• Molecular Formular: C11H11N7O
• Molecular Mass: 257.25134
• Monoisotopic Mass: 257.10250801
• SMILES: n1(c(nnn1)n1nccc1)c1cc(N)ccc1OC
• Canonical SMILES: COc1ccc(cc1n1nnnc1n1cccn1)N
• InChI: InChI=1S/C11H11N7O/c1-19-10-4-3-8(12)7-9(10)18-11(14-15-16-18)17-6-2-5-13-17/h2-7H,12H2,1H3
• InChIKey: YZYJJMAPBLKSKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-[5-(1H-pyrazol-1-yl)-1H-1,2,3,4-tetrazol-1-yl]aniline
• IUPAC Traditional name: 4-methoxy-3-[5-(pyrazol-1-yl)-1,2,3,4-tetrazol-1-yl]aniline
• Synonyms: 3-(5-(1H-pyrazol-1-yl)-1H-tetrazol-1-yl)-4-methoxyaniline

Database IDs

• PubChem SID: 162218292
• PubChem CID: 28643094

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.71581995
• LogD (pH = 7.4): 0.79306114
• Log P: 0.7941415
• Molar Refractivity: 71.9915 cm^3
• Polarizability: 25.765236 Å^3
• Polar Surface Area: 96.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true