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

• ChemBase ID: 229536
• Molecular Formular: C20H15ClN4O
• Molecular Mass: 362.8123
• Monoisotopic Mass: 362.0934388
• SMILES: c12c(C(C(=C(O2)N)C#N)c2ccc(cc2)Cl)c(nn1c1ccccc1)C
• Canonical SMILES: N#CC1=C(N)Oc2c(C1c1ccc(cc1)Cl)c(C)nn2c1ccccc1
• InChI: InChI=1S/C20H15ClN4O/c1-12-17-18(13-7-9-14(21)10-8-13)16(11-22)19(23)26-20(17)25(24-12)15-5-3-2-4-6-15/h2-10,18H,23H2,1H3
• InChIKey: WSQBOKWKTHPMRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76973-35-8
• MDL Number: MFCD00486616
• PubChem SID: 164285446
• PubChem CID: 326837

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.943711
• LogD (pH = 7.4): 3.9439256
• Log P: 3.9439282
• Molar Refractivity: 110.0943 cm^3
• Polarizability: 38.66302 Å^3
• Polar Surface Area: 76.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%