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

• ChemBase ID: 229535
• Molecular Formular: C20H16N4O
• Molecular Mass: 328.36724
• Monoisotopic Mass: 328.13241115
• SMILES: c12c(C(C(=C(O2)N)C#N)c2ccccc2)c(nn1c1ccccc1)C
• Canonical SMILES: N#CC1=C(N)Oc2c(C1c1ccccc1)c(C)nn2c1ccccc1
• InChI: InChI=1S/C20H16N4O/c1-13-17-18(14-8-4-2-5-9-14)16(12-21)19(22)25-20(17)24(23-13)15-10-6-3-7-11-15/h2-11,18H,22H2,1H3
• InChIKey: PRYBIJAJECYWEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-3-methyl-1,4-diphenyl-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile
• IUPAC Traditional name: 6-amino-3-methyl-1,4-diphenyl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile
• Synonyms: 6-Amino-3-methyl-1,4-diphenyl-1,4-dihydro-pyrano[2,3-c]pyrazole-5-carbonitrile

Database IDs

• CAS Number: 53316-57-7
• MDL Number: MFCD00218708
• PubChem SID: 164285445
• PubChem CID: 326810

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3396664
• LogD (pH = 7.4): 3.339881
• Log P: 3.3398836
• Molar Refractivity: 105.2895 cm^3
• Polarizability: 36.813416 Å^3
• Polar Surface Area: 76.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%