(5E)-5-benzylidene-3-[(4-methylphenyl)diazenyl]-9-phenyl-7,8-dihydro-6H-pyrazolo[5,1-b]quinazolin-2-amine

C30H26N6 — CID 11005184

IUPAC(5E)-5-benzylidene-3-[(4-methylphenyl)diazenyl]-9-phenyl-7,8-dihydro-6H-pyrazolo[5,1-b]quinazolin-2-amine
SMILESCc1ccc(/N=N/c2c(N)nn3c(-c4ccccc4)c4c(nc23)/C(=C/c2ccccc2)CCC4)cc1
InChIInChI=1S/C30H26N6/c1-20-15-17-24(18-16-20)33-34-27-29(31)35-36-28(22-11-6-3-7-12-22)25-14-8-13-23(26(25)32-30(27)36)19-21-9-4-2-5-10-21/h2-7,9-12,15-19H,8,13-14H2,1H3,(H2,31,35)/b23-19+,34-33+
InChIKeyFAWWLKHNBMCZBU-UGOWPHODSA-N
MW470.58 g/mol
LogP7.58
Rot. Bonds4

About (5E)-5-benzylidene-3-[(4-methylphenyl)diazenyl]-9-phenyl-7,8-dihydro-6H-pyrazolo[5,1-b]quinazolin-2-amine

(5E)-5-benzylidene-3-[(4-methylphenyl)diazenyl]-9-phenyl-7,8-dihydro-6H-pyrazolo[5,1-b]quinazolin-2-amine (PubChem CID 11005184) has the molecular formula C30H26N6 and a molecular weight of 470.58 g/mol. Its IUPAC name is (5E)-5-benzylidene-3-[(4-methylphenyl)diazenyl]-9-phenyl-7,8-dihydro-6H-pyrazolo[5,1-b]quinazolin-2-amine.

Molecular Properties

Compound Name(5E)-5-benzylidene-3-[(4-methylphenyl)diazenyl]-9-phenyl-7,8-dihydro-6H-pyrazolo[5,1-b]quinazolin-2-amine
PubChem CID11005184
Molecular FormulaC30H26N6
Molecular Weight470.58 g/mol
Exact Mass470.22
IUPAC Name(5E)-5-benzylidene-3-[(4-methylphenyl)diazenyl]-9-phenyl-7,8-dihydro-6H-pyrazolo[5,1-b]quinazolin-2-amine
SMILESCc1ccc(/N=N/c2c(N)nn3c(-c4ccccc4)c4c(nc23)/C(=C/c2ccccc2)CCC4)cc1
InChIInChI=1S/C30H26N6/c1-20-15-17-24(18-16-20)33-34-27-29(31)35-36-28(22-11-6-3-7-12-22)25-14-8-13-23(26(25)32-30(27)36)19-21-9-4-2-5-10-21/h2-7,9-12,15-19H,8,13-14H2,1H3,(H2,31,35)/b23-19+,34-33+
InChIKeyFAWWLKHNBMCZBU-UGOWPHODSA-N
XLogP7.58
TPSA80.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-benzylidene-3-[(4-methylphenyl)diazenyl]-9-phenyl-7,8-dihydro-6H-pyrazolo[5,1-b]quinazolin-2-amine?
The IUPAC name of (5E)-5-benzylidene-3-[(4-methylphenyl)diazenyl]-9-phenyl-7,8-dihydro-6H-pyrazolo[5,1-b]quinazolin-2-amine (CID 11005184) is (5E)-5-benzylidene-3-[(4-methylphenyl)diazenyl]-9-phenyl-7,8-dihydro-6H-pyrazolo[5,1-b]quinazolin-2-amine.
What is the SMILES notation for (5E)-5-benzylidene-3-[(4-methylphenyl)diazenyl]-9-phenyl-7,8-dihydro-6H-pyrazolo[5,1-b]quinazolin-2-amine?
The canonical SMILES for (5E)-5-benzylidene-3-[(4-methylphenyl)diazenyl]-9-phenyl-7,8-dihydro-6H-pyrazolo[5,1-b]quinazolin-2-amine is Cc1ccc(/N=N/c2c(N)nn3c(-c4ccccc4)c4c(nc23)/C(=C/c2ccccc2)CCC4)cc1.
What is the InChIKey of (5E)-5-benzylidene-3-[(4-methylphenyl)diazenyl]-9-phenyl-7,8-dihydro-6H-pyrazolo[5,1-b]quinazolin-2-amine?
The InChIKey is FAWWLKHNBMCZBU-UGOWPHODSA-N. The full InChI is InChI=1S/C30H26N6/c1-20-15-17-24(18-16-20)33-34-27-29(31)35-36-28(22-11-6-3-7-12-22)25-14-8-13-23(26(25)32-30(27)36)19-21-9-4-2-5-10-21/h2-7,9-12,15-19H,8,13-14H2,1H3,(H2,31,35)/b23-19+,34-33+.
What are the key properties of (5E)-5-benzylidene-3-[(4-methylphenyl)diazenyl]-9-phenyl-7,8-dihydro-6H-pyrazolo[5,1-b]quinazolin-2-amine?
(5E)-5-benzylidene-3-[(4-methylphenyl)diazenyl]-9-phenyl-7,8-dihydro-6H-pyrazolo[5,1-b]quinazolin-2-amine has a molecular weight of 470.58 g/mol, XLogP of 7.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-3-[(4-methylphenyl)diazenyl]-9-phenyl-7,8-dihydro-6H-pyrazolo[5,1-b]quinazolin-2-amine is sourced from PubChem (CID 11005184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).