5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrazole

• ChemBase ID: 39943
• Molecular Formular: C12H10N4
• Molecular Mass: 210.2346
• Monoisotopic Mass: 210.09054634
• SMILES: n1(cncc1)c1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: n1ccn(c1)c1ccc(cc1)c1[nH]ncc1
• InChI: InChI=1S/C12H10N4/c1-3-11(16-8-7-13-9-16)4-2-10(1)12-5-6-14-15-12/h1-9H,(H,14,15)
• InChIKey: UFXSELGOGDVWDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(1H-imidazol-1-yl)phenyl]-1H-pyrazole
• IUPAC Traditional name: 3-[4-(imidazol-1-yl)phenyl]-2H-pyrazole
• Synonyms: 5-[4-(1H-Imidazol-1-yl)phenyl]-1H-pyrazole

Database IDs

• MDL Number: MFCD00138185
• PubChem SID: 161003250
• PubChem CID: 1487828

CALCULATED PROPERTIES

• Acid pKa: 13.647681
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.39567044
• LogD (pH = 7.4): 0.9989212
• Log P: 1.0369
• Molar Refractivity: 72.7075 cm^3
• Polarizability: 25.217028 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201 °C; 199-201°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%