(4S)-7,7-dimethyl-3-(4-nitrophenyl)-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one

C24H22N4O3 — CID 136864981

About (4S)-7,7-dimethyl-3-(4-nitrophenyl)-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one

(4S)-7,7-dimethyl-3-(4-nitrophenyl)-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (PubChem CID 136864981) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is (4S)-7,7-dimethyl-3-(4-nitrophenyl)-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

• Compound Name: (4S)-7,7-dimethyl-3-(4-nitrophenyl)-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
• PubChem CID: 136864981
• Molecular Formula: C24H22N4O3
• Molecular Weight: 414.47 g/mol
• Exact Mass: 414.17
• IUPAC Name: (4S)-7,7-dimethyl-3-(4-nitrophenyl)-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(-c3ccc([N+](=O)[O-])cc3)c1[C@@H]2c1ccccc1
• InChI: InChI=1S/C24H22N4O3/c1-24(2)12-17-20(18(29)13-24)19(14-6-4-3-5-7-14)21-22(26-27-23(21)25-17)15-8-10-16(11-9-15)28(30)31/h3-11,19H,12-13H2,1-2H3,(H2,25,26,27)/t19-/m1/s1
• InChIKey: OWJMLVGHSDXHQZ-LJQANCHMSA-N
• XLogP: 5.19
• TPSA: 100.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.47
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
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 (4S)-7,7-dimethyl-3-(4-nitrophenyl)-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?

The IUPAC name of (4S)-7,7-dimethyl-3-(4-nitrophenyl)-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one (CID 136864981) is (4S)-7,7-dimethyl-3-(4-nitrophenyl)-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one.

What is the SMILES notation for (4S)-7,7-dimethyl-3-(4-nitrophenyl)-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?

The canonical SMILES for (4S)-7,7-dimethyl-3-(4-nitrophenyl)-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(-c3ccc([N+](=O)[O-])cc3)c1[C@@H]2c1ccccc1.

What is the InChIKey of (4S)-7,7-dimethyl-3-(4-nitrophenyl)-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?

The InChIKey is OWJMLVGHSDXHQZ-LJQANCHMSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-24(2)12-17-20(18(29)13-24)19(14-6-4-3-5-7-14)21-22(26-27-23(21)25-17)15-8-10-16(11-9-15)28(30)31/h3-11,19H,12-13H2,1-2H3,(H2,25,26,27)/t19-/m1/s1.

What are the key properties of (4S)-7,7-dimethyl-3-(4-nitrophenyl)-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one?

(4S)-7,7-dimethyl-3-(4-nitrophenyl)-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one has a molecular weight of 414.47 g/mol, XLogP of 5.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7,7-dimethyl-3-(4-nitrophenyl)-4-phenyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 136864981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).