N-(4-bromophenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide

C25H22BrN3O3 — CID 56676838

About N-(4-bromophenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide

N-(4-bromophenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide (PubChem CID 56676838) has the molecular formula C25H22BrN3O3 and a molecular weight of 492.37 g/mol. Its IUPAC name is N-(4-bromophenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
• PubChem CID: 56676838
• Molecular Formula: C25H22BrN3O3
• Molecular Weight: 492.37 g/mol
• Exact Mass: 491.08
• IUPAC Name: N-(4-bromophenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
• SMILES: COc1cc2c(cc1OC)C1=NN(C(=O)Nc3ccc(Br)cc3)C(c3ccccc3)C1C2
• InChI: InChI=1S/C25H22BrN3O3/c1-31-21-13-16-12-20-23(19(16)14-22(21)32-2)28-29(24(20)15-6-4-3-5-7-15)25(30)27-18-10-8-17(26)9-11-18/h3-11,13-14,20,24H,12H2,1-2H3,(H,27,30)
• InChIKey: ROBSJTAJYQKOCS-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 63.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.37
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide?

The IUPAC name of N-(4-bromophenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide (CID 56676838) is N-(4-bromophenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide.

What is the SMILES notation for N-(4-bromophenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide?

The canonical SMILES for N-(4-bromophenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide is COc1cc2c(cc1OC)C1=NN(C(=O)Nc3ccc(Br)cc3)C(c3ccccc3)C1C2.

What is the InChIKey of N-(4-bromophenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide?

The InChIKey is ROBSJTAJYQKOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O3/c1-31-21-13-16-12-20-23(19(16)14-22(21)32-2)28-29(24(20)15-6-4-3-5-7-15)25(30)27-18-10-8-17(26)9-11-18/h3-11,13-14,20,24H,12H2,1-2H3,(H,27,30).

What are the key properties of N-(4-bromophenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide?

N-(4-bromophenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide has a molecular weight of 492.37 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide is sourced from PubChem (CID 56676838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).