5-(2-chlorophenyl)-7-nitro-3-propan-2-yl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine

C19H16ClN5O2 — CID 135484603

About 5-(2-chlorophenyl)-7-nitro-3-propan-2-yl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine

5-(2-chlorophenyl)-7-nitro-3-propan-2-yl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine (PubChem CID 135484603) has the molecular formula C19H16ClN5O2 and a molecular weight of 381.82 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-7-nitro-3-propan-2-yl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine.

Molecular Properties

• Compound Name: 5-(2-chlorophenyl)-7-nitro-3-propan-2-yl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
• PubChem CID: 135484603
• Molecular Formula: C19H16ClN5O2
• Molecular Weight: 381.82 g/mol
• Exact Mass: 381.10
• IUPAC Name: 5-(2-chlorophenyl)-7-nitro-3-propan-2-yl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
• SMILES: CC(C)c1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N2
• InChI: InChI=1S/C19H16ClN5O2/c1-10(2)16-18-19(24-23-16)21-15-8-7-11(25(26)27)9-13(15)17(22-18)12-5-3-4-6-14(12)20/h3-10H,1-2H3,(H2,21,23,24)
• InChIKey: LTBGJBWIVOIOBU-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 96.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.82
LogP ≤ 5	5.32
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 5-(2-chlorophenyl)-7-nitro-3-propan-2-yl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?

The IUPAC name of 5-(2-chlorophenyl)-7-nitro-3-propan-2-yl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine (CID 135484603) is 5-(2-chlorophenyl)-7-nitro-3-propan-2-yl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine.

What is the SMILES notation for 5-(2-chlorophenyl)-7-nitro-3-propan-2-yl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?

The canonical SMILES for 5-(2-chlorophenyl)-7-nitro-3-propan-2-yl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine is CC(C)c1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N2.

What is the InChIKey of 5-(2-chlorophenyl)-7-nitro-3-propan-2-yl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?

The InChIKey is LTBGJBWIVOIOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2/c1-10(2)16-18-19(24-23-16)21-15-8-7-11(25(26)27)9-13(15)17(22-18)12-5-3-4-6-14(12)20/h3-10H,1-2H3,(H2,21,23,24).

What are the key properties of 5-(2-chlorophenyl)-7-nitro-3-propan-2-yl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?

5-(2-chlorophenyl)-7-nitro-3-propan-2-yl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine has a molecular weight of 381.82 g/mol, XLogP of 5.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chlorophenyl)-7-nitro-3-propan-2-yl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine is sourced from PubChem (CID 135484603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).