6-amino-4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-methyl-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile

• ChemBase ID: 122157
• Molecular Formular: C15H18N6O
• Molecular Mass: 298.34302
• Monoisotopic Mass: 298.15420923
• SMILES: c1(C2c3c(OC(=C2C#N)N)[nH]nc3C)c(nn(c1C)CC)C
• Canonical SMILES: N#CC1=C(N)Oc2c(C1c1c(C)nn(c1C)CC)c(C)n[nH]2
• InChI: InChI=1S/C15H18N6O/c1-5-21-9(4)11(8(3)20-21)13-10(6-16)14(17)22-15-12(13)7(2)18-19-15/h13H,5,17H2,1-4H3,(H,18,19)
• InChIKey: DHINARXJUHIUTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-methyl-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile
• IUPAC Traditional name: 6-amino-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-methyl-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile
• Synonyms: 6-amino-4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

Database IDs

• PubChem SID: 162216510
• PubChem CID: 4673990

CALCULATED PROPERTIES

• Acid pKa: 10.632633
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.67114675
• LogD (pH = 7.4): 0.67356664
• Log P: 0.67384857
• Molar Refractivity: 104.0084 cm^3
• Polarizability: 30.505331 Å^3
• Polar Surface Area: 105.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true