9-(4-chlorophenyl)-6,6-dimethyl-3-phenyldiazenyl-4,5,7,9-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-2,8-dione

C24H22ClN5O2 — CID 137228732

About 9-(4-chlorophenyl)-6,6-dimethyl-3-phenyldiazenyl-4,5,7,9-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-2,8-dione

9-(4-chlorophenyl)-6,6-dimethyl-3-phenyldiazenyl-4,5,7,9-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-2,8-dione (PubChem CID 137228732) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-6,6-dimethyl-3-phenyldiazenyl-4,5,7,9-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-2,8-dione.

Molecular Properties

• Compound Name: 9-(4-chlorophenyl)-6,6-dimethyl-3-phenyldiazenyl-4,5,7,9-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-2,8-dione
• PubChem CID: 137228732
• Molecular Formula: C24H22ClN5O2
• Molecular Weight: 447.93 g/mol
• Exact Mass: 447.15
• IUPAC Name: 9-(4-chlorophenyl)-6,6-dimethyl-3-phenyldiazenyl-4,5,7,9-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-2,8-dione
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1c(/N=N/c3ccccc3)c(=O)[nH]n1C2c1ccc(Cl)cc1
• InChI: InChI=1S/C24H22ClN5O2/c1-24(2)12-17-19(18(31)13-24)21(14-8-10-15(25)11-9-14)30-22(26-17)20(23(32)29-30)28-27-16-6-4-3-5-7-16/h3-11,21,26H,12-13H2,1-2H3,(H,29,32)/b28-27+
• InChIKey: ZGLOOUSZAHJYMZ-BYYHNAKLSA-N
• XLogP: 5.90
• TPSA: 91.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.93
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-6,6-dimethyl-3-phenyldiazenyl-4,5,7,9-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-2,8-dione?

The IUPAC name of 9-(4-chlorophenyl)-6,6-dimethyl-3-phenyldiazenyl-4,5,7,9-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-2,8-dione (CID 137228732) is 9-(4-chlorophenyl)-6,6-dimethyl-3-phenyldiazenyl-4,5,7,9-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-2,8-dione.

What is the SMILES notation for 9-(4-chlorophenyl)-6,6-dimethyl-3-phenyldiazenyl-4,5,7,9-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-2,8-dione?

The canonical SMILES for 9-(4-chlorophenyl)-6,6-dimethyl-3-phenyldiazenyl-4,5,7,9-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-2,8-dione is CC1(C)CC(=O)C2=C(C1)Nc1c(/N=N/c3ccccc3)c(=O)[nH]n1C2c1ccc(Cl)cc1.

What is the InChIKey of 9-(4-chlorophenyl)-6,6-dimethyl-3-phenyldiazenyl-4,5,7,9-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-2,8-dione?

The InChIKey is ZGLOOUSZAHJYMZ-BYYHNAKLSA-N. The full InChI is InChI=1S/C24H22ClN5O2/c1-24(2)12-17-19(18(31)13-24)21(14-8-10-15(25)11-9-14)30-22(26-17)20(23(32)29-30)28-27-16-6-4-3-5-7-16/h3-11,21,26H,12-13H2,1-2H3,(H,29,32)/b28-27+.

What are the key properties of 9-(4-chlorophenyl)-6,6-dimethyl-3-phenyldiazenyl-4,5,7,9-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-2,8-dione?

9-(4-chlorophenyl)-6,6-dimethyl-3-phenyldiazenyl-4,5,7,9-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-2,8-dione has a molecular weight of 447.93 g/mol, XLogP of 5.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-chlorophenyl)-6,6-dimethyl-3-phenyldiazenyl-4,5,7,9-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-2,8-dione is sourced from PubChem (CID 137228732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).