methyl 4-(4-chlorophenyl)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3-dioxo-5,10-dihydropyrrolo[2,3-b][1,5]benzodiazepine-10a-carboxylate

C30H24ClN5O5 — CID 171108667

About methyl 4-(4-chlorophenyl)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3-dioxo-5,10-dihydropyrrolo[2,3-b][1,5]benzodiazepine-10a-carboxylate

methyl 4-(4-chlorophenyl)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3-dioxo-5,10-dihydropyrrolo[2,3-b][1,5]benzodiazepine-10a-carboxylate (PubChem CID 171108667) has the molecular formula C30H24ClN5O5 and a molecular weight of 570.01 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3-dioxo-5,10-dihydropyrrolo[2,3-b][1,5]benzodiazepine-10a-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4-chlorophenyl)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3-dioxo-5,10-dihydropyrrolo[2,3-b][1,5]benzodiazepine-10a-carboxylate
• PubChem CID: 171108667
• Molecular Formula: C30H24ClN5O5
• Molecular Weight: 570.01 g/mol
• Exact Mass: 569.15
• IUPAC Name: methyl 4-(4-chlorophenyl)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3-dioxo-5,10-dihydropyrrolo[2,3-b][1,5]benzodiazepine-10a-carboxylate
• SMILES: COC(=O)C12Nc3ccccc3NC(c3ccc(Cl)cc3)=C1C(=O)C(=O)N2c1c(C)n(C)n(-c2ccccc2)c1=O
• InChI: InChI=1S/C30H24ClN5O5/c1-17-25(27(38)36(34(17)2)20-9-5-4-6-10-20)35-28(39)26(37)23-24(18-13-15-19(31)16-14-18)32-21-11-7-8-12-22(21)33-30(23,35)29(40)41-3/h4-16,32-33H,1-3H3
• InChIKey: SAOWZIAAIKXUFO-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 114.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.01
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3-dioxo-5,10-dihydropyrrolo[2,3-b][1,5]benzodiazepine-10a-carboxylate?

The IUPAC name of methyl 4-(4-chlorophenyl)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3-dioxo-5,10-dihydropyrrolo[2,3-b][1,5]benzodiazepine-10a-carboxylate (CID 171108667) is methyl 4-(4-chlorophenyl)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3-dioxo-5,10-dihydropyrrolo[2,3-b][1,5]benzodiazepine-10a-carboxylate.

What is the SMILES notation for methyl 4-(4-chlorophenyl)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3-dioxo-5,10-dihydropyrrolo[2,3-b][1,5]benzodiazepine-10a-carboxylate?

The canonical SMILES for methyl 4-(4-chlorophenyl)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3-dioxo-5,10-dihydropyrrolo[2,3-b][1,5]benzodiazepine-10a-carboxylate is COC(=O)C12Nc3ccccc3NC(c3ccc(Cl)cc3)=C1C(=O)C(=O)N2c1c(C)n(C)n(-c2ccccc2)c1=O.

What is the InChIKey of methyl 4-(4-chlorophenyl)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3-dioxo-5,10-dihydropyrrolo[2,3-b][1,5]benzodiazepine-10a-carboxylate?

The InChIKey is SAOWZIAAIKXUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN5O5/c1-17-25(27(38)36(34(17)2)20-9-5-4-6-10-20)35-28(39)26(37)23-24(18-13-15-19(31)16-14-18)32-21-11-7-8-12-22(21)33-30(23,35)29(40)41-3/h4-16,32-33H,1-3H3.

What are the key properties of methyl 4-(4-chlorophenyl)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3-dioxo-5,10-dihydropyrrolo[2,3-b][1,5]benzodiazepine-10a-carboxylate?

methyl 4-(4-chlorophenyl)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3-dioxo-5,10-dihydropyrrolo[2,3-b][1,5]benzodiazepine-10a-carboxylate has a molecular weight of 570.01 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(4-chlorophenyl)-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3-dioxo-5,10-dihydropyrrolo[2,3-b][1,5]benzodiazepine-10a-carboxylate is sourced from PubChem (CID 171108667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).