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

• ChemBase ID: 122271
• Molecular Formular: C15H14N4O2
• Molecular Mass: 282.29726
• Monoisotopic Mass: 282.11167571
• SMILES: c12c(C(C(=C(O1)N)C#N)c1ccc(cc1)OC)c(n[nH]2)C
• Canonical SMILES: N#CC1=C(N)Oc2c(C1c1ccc(cc1)OC)c(C)n[nH]2
• InChI: InChI=1S/C15H14N4O2/c1-8-12-13(9-3-5-10(20-2)6-4-9)11(7-16)14(17)21-15(12)19-18-8/h3-6,13H,17H2,1-2H3,(H,18,19)
• InChIKey: IGGISYUBGOYLQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216624
• PubChem CID: 2865146

CALCULATED PROPERTIES

• Acid pKa: 10.633844
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3998659
• LogD (pH = 7.4): 1.4003217
• Log P: 1.4005778
• Molar Refractivity: 87.0784 cm^3
• Polarizability: 29.071175 Å^3
• Polar Surface Area: 96.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true