3-methyl-4-(4-nitrophenyl)-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline

C23H20N4O2 — CID 139233397

About 3-methyl-4-(4-nitrophenyl)-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline

3-methyl-4-(4-nitrophenyl)-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline (PubChem CID 139233397) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-methyl-4-(4-nitrophenyl)-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline.

Molecular Properties

• Compound Name: 3-methyl-4-(4-nitrophenyl)-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline
• PubChem CID: 139233397
• Molecular Formula: C23H20N4O2
• Molecular Weight: 384.44 g/mol
• Exact Mass: 384.16
• IUPAC Name: 3-methyl-4-(4-nitrophenyl)-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline
• SMILES: Cc1nn(-c2ccccc2)c2nc3c(c(-c4ccc([N+](=O)[O-])cc4)c12)CCCC3
• InChI: InChI=1S/C23H20N4O2/c1-15-21-22(16-11-13-18(14-12-16)27(28)29)19-9-5-6-10-20(19)24-23(21)26(25-15)17-7-3-2-4-8-17/h2-4,7-8,11-14H,5-6,9-10H2,1H3
• InChIKey: UQUSVODNWNPHKP-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 73.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.44
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 3-methyl-4-(4-nitrophenyl)-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline?

The IUPAC name of 3-methyl-4-(4-nitrophenyl)-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline (CID 139233397) is 3-methyl-4-(4-nitrophenyl)-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline.

What is the SMILES notation for 3-methyl-4-(4-nitrophenyl)-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline?

The canonical SMILES for 3-methyl-4-(4-nitrophenyl)-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline is Cc1nn(-c2ccccc2)c2nc3c(c(-c4ccc([N+](=O)[O-])cc4)c12)CCCC3.

What is the InChIKey of 3-methyl-4-(4-nitrophenyl)-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline?

The InChIKey is UQUSVODNWNPHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2/c1-15-21-22(16-11-13-18(14-12-16)27(28)29)19-9-5-6-10-20(19)24-23(21)26(25-15)17-7-3-2-4-8-17/h2-4,7-8,11-14H,5-6,9-10H2,1H3.

What are the key properties of 3-methyl-4-(4-nitrophenyl)-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline?

3-methyl-4-(4-nitrophenyl)-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline has a molecular weight of 384.44 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-4-(4-nitrophenyl)-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline is sourced from PubChem (CID 139233397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).