6-amino-3-ethyl-4-phenyl-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile

• ChemBase ID: 101591
• Molecular Formular: C15H14N4O
• Molecular Mass: 266.29786
• Monoisotopic Mass: 266.11676109
• SMILES: c12c(C(C(=C(O1)N)C#N)c1ccccc1)c(n[nH]2)CC
• Canonical SMILES: N#CC1=C(N)Oc2c(C1c1ccccc1)c(CC)n[nH]2
• InChI: InChI=1S/C15H14N4O/c1-2-11-13-12(9-6-4-3-5-7-9)10(8-16)14(17)20-15(13)19-18-11/h3-7,12H,2,17H2,1H3,(H,18,19)
• InChIKey: TZUGUQOTYBGUNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-3-ethyl-4-phenyl-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile
• IUPAC Traditional name: 6-amino-3-ethyl-4-phenyl-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile
• Synonyms: 6-amino-3-ethyl-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

Database IDs

• CAS Number: 444790-63-0
• MDL Number: MFCD02946264
• PubChem SID: 162088530
• PubChem CID: 2814249

CALCULATED PROPERTIES

• Acid pKa: 10.570267
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2582173
• LogD (pH = 7.4): 2.2584918
• Log P: 2.258785
• Molar Refractivity: 85.2421 cm^3
• Polarizability: 28.37886 Å^3
• Polar Surface Area: 87.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%