1-phenyl-4-(1H-pyrazol-4-yl)-1H-pyrazole

• ChemBase ID: 252475
• Molecular Formular: C12H10N4
• Molecular Mass: 210.2346
• Monoisotopic Mass: 210.09054634
• SMILES: n1(ncc(c1)c1c[nH]nc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1ncc(c1)c1c[nH]nc1
• InChI: InChI=1S/C12H10N4/c1-2-4-12(5-3-1)16-9-11(8-15-16)10-6-13-14-7-10/h1-9H,(H,13,14)
• InChIKey: OCSPSWTXSMEULF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-4-(1H-pyrazol-4-yl)-1H-pyrazole
• IUPAC Traditional name: 1-phenyl-4-(1H-pyrazol-4-yl)pyrazole
• Synonyms: 1-phenyl-4-(1H-pyrazol-4-yl)-1H-pyrazole

Database IDs

• MDL Number: MFCD14705553
• PubChem SID: 164308385
• PubChem CID: 23296382

CALCULATED PROPERTIES

• Acid pKa: 13.912479
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0103793
• LogD (pH = 7.4): 2.0104723
• Log P: 2.0104737
• Molar Refractivity: 63.2433 cm^3
• Polarizability: 25.229969 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.385

Product Information

• Purity: 95%