2-(1-methyl-1H-pyrazol-4-yl)-1H-1,3-benzodiazole

• ChemBase ID: 252996
• Molecular Formular: C11H10N4
• Molecular Mass: 198.2239
• Monoisotopic Mass: 198.09054634
• SMILES: c1(c2cn(nc2)C)nc2c([nH]1)cccc2
• Canonical SMILES: Cn1ncc(c1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C11H10N4/c1-15-7-8(6-12-15)11-13-9-4-2-3-5-10(9)14-11/h2-7H,1H3,(H,13,14)
• InChIKey: ILAJBGJRKOVOJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrazol-4-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-methylpyrazol-4-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazole

Database IDs

• MDL Number: MFCD08691282
• PubChem SID: 164308906
• PubChem CID: 16227558

CALCULATED PROPERTIES

• Acid pKa: 10.986373
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6449436
• LogD (pH = 7.4): 1.7111158
• Log P: 1.7121344
• Molar Refractivity: 78.9735 cm^3
• Polarizability: 23.529322 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.975

Product Information

• Purity: 95%