(4-chloro-3-nitrophenyl)-[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone

C31H29ClN4O5 — CID 3985680

About (4-chloro-3-nitrophenyl)-[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone

(4-chloro-3-nitrophenyl)-[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone (PubChem CID 3985680) has the molecular formula C31H29ClN4O5 and a molecular weight of 573.05 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-chloro-3-nitrophenyl)-[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone
• PubChem CID: 3985680
• Molecular Formula: C31H29ClN4O5
• Molecular Weight: 573.05 g/mol
• Exact Mass: 572.18
• IUPAC Name: (4-chloro-3-nitrophenyl)-[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone
• SMILES: COc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccc(Cl)c([N+](=O)[O-])c4)CC3)c(C)n2-c2ccc(C)cc2)cc1
• InChI: InChI=1S/C31H29ClN4O5/c1-20-4-9-24(10-5-20)35-21(2)26(19-28(35)22-6-11-25(41-3)12-7-22)31(38)34-16-14-33(15-17-34)30(37)23-8-13-27(32)29(18-23)36(39)40/h4-13,18-19H,14-17H2,1-3H3
• InChIKey: PCPXNNZXPMEGTK-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 97.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.05
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'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 (4-chloro-3-nitrophenyl)-[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone?

The IUPAC name of (4-chloro-3-nitrophenyl)-[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone (CID 3985680) is (4-chloro-3-nitrophenyl)-[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone.

What is the SMILES notation for (4-chloro-3-nitrophenyl)-[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone?

The canonical SMILES for (4-chloro-3-nitrophenyl)-[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccc(Cl)c([N+](=O)[O-])c4)CC3)c(C)n2-c2ccc(C)cc2)cc1.

What is the InChIKey of (4-chloro-3-nitrophenyl)-[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone?

The InChIKey is PCPXNNZXPMEGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O5/c1-20-4-9-24(10-5-20)35-21(2)26(19-28(35)22-6-11-25(41-3)12-7-22)31(38)34-16-14-33(15-17-34)30(37)23-8-13-27(32)29(18-23)36(39)40/h4-13,18-19H,14-17H2,1-3H3.

What are the key properties of (4-chloro-3-nitrophenyl)-[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone?

(4-chloro-3-nitrophenyl)-[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone has a molecular weight of 573.05 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chloro-3-nitrophenyl)-[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 3985680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).