6,6-dimethyl-9-(4-nitrophenyl)-2-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one

C24H22N4O3 — CID 135929078

About 6,6-dimethyl-9-(4-nitrophenyl)-2-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one

6,6-dimethyl-9-(4-nitrophenyl)-2-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one (PubChem CID 135929078) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 6,6-dimethyl-9-(4-nitrophenyl)-2-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 6,6-dimethyl-9-(4-nitrophenyl)-2-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135929078
• Molecular Formula: C24H22N4O3
• Molecular Weight: 414.47 g/mol
• Exact Mass: 414.17
• IUPAC Name: 6,6-dimethyl-9-(4-nitrophenyl)-2-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1cc(-c3ccccc3)nn1C2c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H22N4O3/c1-24(2)13-19-22(20(29)14-24)23(16-8-10-17(11-9-16)28(30)31)27-21(25-19)12-18(26-27)15-6-4-3-5-7-15/h3-12,23,25H,13-14H2,1-2H3
• InChIKey: UVJCLKAGCVPPJG-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 90.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.47
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 6,6-dimethyl-9-(4-nitrophenyl)-2-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 6,6-dimethyl-9-(4-nitrophenyl)-2-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one (CID 135929078) is 6,6-dimethyl-9-(4-nitrophenyl)-2-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for 6,6-dimethyl-9-(4-nitrophenyl)-2-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 6,6-dimethyl-9-(4-nitrophenyl)-2-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one is CC1(C)CC(=O)C2=C(C1)Nc1cc(-c3ccccc3)nn1C2c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 6,6-dimethyl-9-(4-nitrophenyl)-2-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one?

The InChIKey is UVJCLKAGCVPPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-24(2)13-19-22(20(29)14-24)23(16-8-10-17(11-9-16)28(30)31)27-21(25-19)12-18(26-27)15-6-4-3-5-7-15/h3-12,23,25H,13-14H2,1-2H3.

What are the key properties of 6,6-dimethyl-9-(4-nitrophenyl)-2-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one?

6,6-dimethyl-9-(4-nitrophenyl)-2-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one has a molecular weight of 414.47 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-dimethyl-9-(4-nitrophenyl)-2-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135929078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).