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

• ChemBase ID: 122152
• Molecular Formular: C13H11N5O
• Molecular Mass: 253.25934
• Monoisotopic Mass: 253.09636
• SMILES: c12c(C(C(=C(O1)N)C#N)c1ccncc1)c(n[nH]2)C
• Canonical SMILES: N#CC1=C(N)Oc2c(C1c1ccncc1)c(C)n[nH]2
• InChI: InChI=1S/C13H11N5O/c1-7-10-11(8-2-4-16-5-3-8)9(6-14)12(15)19-13(10)18-17-7/h2-5,11H,15H2,1H3,(H,17,18)
• InChIKey: SSECTZQWGHOJHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216505
• PubChem CID: 5128092

CALCULATED PROPERTIES

• Acid pKa: 10.633829
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.22895022
• LogD (pH = 7.4): 0.3386782
• Log P: 0.34057665
• Molar Refractivity: 78.4583 cm^3
• Polarizability: 25.659903 Å^3
• Polar Surface Area: 100.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true