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

• ChemBase ID: 61921
• Molecular Formular: C10H8N4
• Molecular Mass: 184.19732
• Monoisotopic Mass: 184.07489628
• SMILES: c1(nc2c([nH]1)cccc2)n1nccc1
• Canonical SMILES: c1ccc2c(c1)[nH]c(n2)n1cccn1
• InChI: InChI=1S/C10H8N4/c1-2-5-9-8(4-1)12-10(13-9)14-7-3-6-11-14/h1-7H,(H,12,13)
• InChIKey: QMKRHMVAGXMKAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(pyrazol-1-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(1H-Pyrazol-1-yl)-1H-1,3-benzodiazole

Database IDs

• CAS Number: 6488-88-6
• MDL Number: MFCD18807525
• PubChem SID: 162027660
• PubChem CID: 639420

CALCULATED PROPERTIES

• Acid pKa: 13.364093
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9630258
• LogD (pH = 7.4): 2.0286617
• Log P: 2.0295725
• Molar Refractivity: 52.8035 cm^3
• Polarizability: 21.059576 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 (lit) °C; 226°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%