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

C29H23N7O2 — CID 10864034

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

(5E)-5-benzylidene-3-[(4-nitrophenyl)diazenyl]-9-phenyl-7,8-dihydro-6H-pyrazolo[5,1-b]quinazolin-2-amine (PubChem CID 10864034) has the molecular formula C29H23N7O2 and a molecular weight of 501.55 g/mol. Its IUPAC name is (5E)-5-benzylidene-3-[(4-nitrophenyl)diazenyl]-9-phenyl-7,8-dihydro-6H-pyrazolo[5,1-b]quinazolin-2-amine.

Molecular Properties

• Compound Name: (5E)-5-benzylidene-3-[(4-nitrophenyl)diazenyl]-9-phenyl-7,8-dihydro-6H-pyrazolo[5,1-b]quinazolin-2-amine
• PubChem CID: 10864034
• Molecular Formula: C29H23N7O2
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.19
• IUPAC Name: (5E)-5-benzylidene-3-[(4-nitrophenyl)diazenyl]-9-phenyl-7,8-dihydro-6H-pyrazolo[5,1-b]quinazolin-2-amine
• SMILES: Nc1nn2c(-c3ccccc3)c3c(nc2c1/N=N/c1ccc([N+](=O)[O-])cc1)/C(=C/c1ccccc1)CCC3
• InChI: InChI=1S/C29H23N7O2/c30-28-26(33-32-22-14-16-23(17-15-22)36(37)38)29-31-25-21(18-19-8-3-1-4-9-19)12-7-13-24(25)27(35(29)34-28)20-10-5-2-6-11-20/h1-6,8-11,14-18H,7,12-13H2,(H2,30,34)/b21-18+,33-32+
• InChIKey: NSZBJXLMBTXQPL-HRORQGHQSA-N
• XLogP: 7.18
• TPSA: 124.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-benzylidene-3-[(4-nitrophenyl)diazenyl]-9-phenyl-7,8-dihydro-6H-pyrazolo[5,1-b]quinazolin-2-amine?

The IUPAC name of (5E)-5-benzylidene-3-[(4-nitrophenyl)diazenyl]-9-phenyl-7,8-dihydro-6H-pyrazolo[5,1-b]quinazolin-2-amine (CID 10864034) is (5E)-5-benzylidene-3-[(4-nitrophenyl)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-nitrophenyl)diazenyl]-9-phenyl-7,8-dihydro-6H-pyrazolo[5,1-b]quinazolin-2-amine?

The canonical SMILES for (5E)-5-benzylidene-3-[(4-nitrophenyl)diazenyl]-9-phenyl-7,8-dihydro-6H-pyrazolo[5,1-b]quinazolin-2-amine is Nc1nn2c(-c3ccccc3)c3c(nc2c1/N=N/c1ccc([N+](=O)[O-])cc1)/C(=C/c1ccccc1)CCC3.

What is the InChIKey of (5E)-5-benzylidene-3-[(4-nitrophenyl)diazenyl]-9-phenyl-7,8-dihydro-6H-pyrazolo[5,1-b]quinazolin-2-amine?

The InChIKey is NSZBJXLMBTXQPL-HRORQGHQSA-N. The full InChI is InChI=1S/C29H23N7O2/c30-28-26(33-32-22-14-16-23(17-15-22)36(37)38)29-31-25-21(18-19-8-3-1-4-9-19)12-7-13-24(25)27(35(29)34-28)20-10-5-2-6-11-20/h1-6,8-11,14-18H,7,12-13H2,(H2,30,34)/b21-18+,33-32+.

What are the key properties of (5E)-5-benzylidene-3-[(4-nitrophenyl)diazenyl]-9-phenyl-7,8-dihydro-6H-pyrazolo[5,1-b]quinazolin-2-amine?

(5E)-5-benzylidene-3-[(4-nitrophenyl)diazenyl]-9-phenyl-7,8-dihydro-6H-pyrazolo[5,1-b]quinazolin-2-amine has a molecular weight of 501.55 g/mol, XLogP of 7.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-benzylidene-3-[(4-nitrophenyl)diazenyl]-9-phenyl-7,8-dihydro-6H-pyrazolo[5,1-b]quinazolin-2-amine is sourced from PubChem (CID 10864034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).