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

• ChemBase ID: 122156
• Molecular Formular: C18H14N4O2
• Molecular Mass: 318.32936
• Monoisotopic Mass: 318.11167571
• SMILES: c12c(C(C(=C(O1)N)C#N)c1c3c(ccc1O)cccc3)c(n[nH]2)C
• Canonical SMILES: N#CC1=C(N)Oc2c(C1c1c(O)ccc3c1cccc3)c(C)n[nH]2
• InChI: InChI=1S/C18H14N4O2/c1-9-14-16(12(8-19)17(20)24-18(14)22-21-9)15-11-5-3-2-4-10(11)6-7-13(15)23/h2-7,16,23H,20H2,1H3,(H,21,22)
• InChIKey: DFTOBTKXBBLOHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216509
• PubChem CID: 4715116

CALCULATED PROPERTIES

• Acid pKa: 9.001038
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.243317
• LogD (pH = 7.4): 2.2334697
• Log P: 2.2441604
• Molar Refractivity: 99.0463 cm^3
• Polarizability: 34.638298 Å^3
• Polar Surface Area: 107.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true