1-(1H-1,3-benzodiazol-2-yl)-3-methyl-4-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 121544
• Molecular Formular: C17H15N5
• Molecular Mass: 289.3345
• Monoisotopic Mass: 289.13274551
• SMILES: n1(c2nc3c([nH]2)cccc3)c(c(c(n1)C)c1ccccc1)N
• Canonical SMILES: Cc1nn(c(c1c1ccccc1)N)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H15N5/c1-11-15(12-7-3-2-4-8-12)16(18)22(21-11)17-19-13-9-5-6-10-14(13)20-17/h2-10H,18H2,1H3,(H,19,20)
• InChIKey: ZGYRGRPALXURFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-yl)-3-methyl-4-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-5-methyl-4-phenylpyrazol-3-amine
• Synonyms: 1-(1H-benzo[d]imidazol-2-yl)-3-methyl-4-phenyl-1H-pyrazol-5-amine

Database IDs

• PubChem SID: 162215897
• PubChem CID: 718748

CALCULATED PROPERTIES

• Acid pKa: 13.35564
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0014307
• LogD (pH = 7.4): 3.0676148
• Log P: 3.0685332
• Molar Refractivity: 86.4849 cm^3
• Polarizability: 34.979782 Å^3
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true