3-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-nitrophenyl)pyrazole-5-carboxamide

C29H30N4O7 — CID 3586442

About 3-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-nitrophenyl)pyrazole-5-carboxamide

3-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-nitrophenyl)pyrazole-5-carboxamide (PubChem CID 3586442) has the molecular formula C29H30N4O7 and a molecular weight of 546.58 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-nitrophenyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-nitrophenyl)pyrazole-5-carboxamide
• PubChem CID: 3586442
• Molecular Formula: C29H30N4O7
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.21
• IUPAC Name: 3-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-nitrophenyl)pyrazole-5-carboxamide
• SMILES: COc1ccc(-c2cc(C(=O)N(C)CCc3ccc(OC)c(OC)c3)n(-c3ccc([N+](=O)[O-])cc3)n2)c(OC)c1
• InChI: InChI=1S/C29H30N4O7/c1-31(15-14-19-6-13-26(38-3)28(16-19)40-5)29(34)25-18-24(23-12-11-22(37-2)17-27(23)39-4)30-32(25)20-7-9-21(10-8-20)33(35)36/h6-13,16-18H,14-15H2,1-5H3
• InChIKey: VQWJZQUFEQBHDU-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 118.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-nitrophenyl)pyrazole-5-carboxamide?

The IUPAC name of 3-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-nitrophenyl)pyrazole-5-carboxamide (CID 3586442) is 3-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-nitrophenyl)pyrazole-5-carboxamide.

What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-nitrophenyl)pyrazole-5-carboxamide?

The canonical SMILES for 3-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-nitrophenyl)pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)N(C)CCc3ccc(OC)c(OC)c3)n(-c3ccc([N+](=O)[O-])cc3)n2)c(OC)c1.

What is the InChIKey of 3-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-nitrophenyl)pyrazole-5-carboxamide?

The InChIKey is VQWJZQUFEQBHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O7/c1-31(15-14-19-6-13-26(38-3)28(16-19)40-5)29(34)25-18-24(23-12-11-22(37-2)17-27(23)39-4)30-32(25)20-7-9-21(10-8-20)33(35)36/h6-13,16-18H,14-15H2,1-5H3.

What are the key properties of 3-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-nitrophenyl)pyrazole-5-carboxamide?

3-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-nitrophenyl)pyrazole-5-carboxamide has a molecular weight of 546.58 g/mol, XLogP of 4.80, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-nitrophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 3586442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).