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

• ChemBase ID: 122155
• Molecular Formular: C14H12N4O2
• Molecular Mass: 268.27068
• Monoisotopic Mass: 268.09602564
• SMILES: c12c(C(C(=C(O1)N)C#N)c1ccc(cc1)O)c(n[nH]2)C
• Canonical SMILES: N#CC1=C(N)Oc2c(C1c1ccc(cc1)O)c(C)n[nH]2
• InChI: InChI=1S/C14H12N4O2/c1-7-11-12(8-2-4-9(19)5-3-8)10(6-15)13(16)20-14(11)18-17-7/h2-5,12,19H,16H2,1H3,(H,17,18)
• InChIKey: HMUNAHGDBDCYKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216508
• PubChem CID: 3156375

CALCULATED PROPERTIES

• Acid pKa: 9.461533
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2539278
• LogD (pH = 7.4): 1.2509464
• Log P: 1.2546837
• Molar Refractivity: 82.5961 cm^3
• Polarizability: 27.16622 Å^3
• Polar Surface Area: 107.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true