4-phenyl-3-(pyridin-4-yl)-1H-pyrazol-5-amine

• ChemBase ID: 28100
• Molecular Formular: C14H12N4
• Molecular Mass: 236.27188
• Monoisotopic Mass: 236.1061964
• SMILES: c1(c(n[nH]c1N)c1ccncc1)c1ccccc1
• Canonical SMILES: Nc1[nH]nc(c1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C14H12N4/c15-14-12(10-4-2-1-3-5-10)13(17-18-14)11-6-8-16-9-7-11/h1-9H,(H3,15,17,18)
• InChIKey: FIYOMWDWUASSIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-3-(pyridin-4-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-phenyl-5-(pyridin-4-yl)-2H-pyrazol-3-amine
• Synonyms: 4-Phenyl-3-pyridin-4-yl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD09971983
• PubChem SID: 160991407
• PubChem CID: 17606069

CALCULATED PROPERTIES

• Acid pKa: 14.453816
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9914259
• LogD (pH = 7.4): 2.0003092
• Log P: 2.0004234
• Molar Refractivity: 71.4426 cm^3
• Polarizability: 29.394497 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false