(3,5-dichloro-4-methoxyphenyl)-[4-[4-(2,5-dimethylpyrrol-1-yl)-2-nitrophenyl]piperazin-1-yl]methanone

C24H24Cl2N4O4 — CID 3287739

About (3,5-dichloro-4-methoxyphenyl)-[4-[4-(2,5-dimethylpyrrol-1-yl)-2-nitrophenyl]piperazin-1-yl]methanone

(3,5-dichloro-4-methoxyphenyl)-[4-[4-(2,5-dimethylpyrrol-1-yl)-2-nitrophenyl]piperazin-1-yl]methanone (PubChem CID 3287739) has the molecular formula C24H24Cl2N4O4 and a molecular weight of 503.39 g/mol. Its IUPAC name is (3,5-dichloro-4-methoxyphenyl)-[4-[4-(2,5-dimethylpyrrol-1-yl)-2-nitrophenyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (3,5-dichloro-4-methoxyphenyl)-[4-[4-(2,5-dimethylpyrrol-1-yl)-2-nitrophenyl]piperazin-1-yl]methanone
• PubChem CID: 3287739
• Molecular Formula: C24H24Cl2N4O4
• Molecular Weight: 503.39 g/mol
• Exact Mass: 502.12
• IUPAC Name: (3,5-dichloro-4-methoxyphenyl)-[4-[4-(2,5-dimethylpyrrol-1-yl)-2-nitrophenyl]piperazin-1-yl]methanone
• SMILES: COc1c(Cl)cc(C(=O)N2CCN(c3ccc(-n4c(C)ccc4C)cc3[N+](=O)[O-])CC2)cc1Cl
• InChI: InChI=1S/C24H24Cl2N4O4/c1-15-4-5-16(2)29(15)18-6-7-21(22(14-18)30(32)33)27-8-10-28(11-9-27)24(31)17-12-19(25)23(34-3)20(26)13-17/h4-7,12-14H,8-11H2,1-3H3
• InChIKey: XFNXNHMDOFCFMW-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 80.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.39
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', '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 (3,5-dichloro-4-methoxyphenyl)-[4-[4-(2,5-dimethylpyrrol-1-yl)-2-nitrophenyl]piperazin-1-yl]methanone?

The IUPAC name of (3,5-dichloro-4-methoxyphenyl)-[4-[4-(2,5-dimethylpyrrol-1-yl)-2-nitrophenyl]piperazin-1-yl]methanone (CID 3287739) is (3,5-dichloro-4-methoxyphenyl)-[4-[4-(2,5-dimethylpyrrol-1-yl)-2-nitrophenyl]piperazin-1-yl]methanone.

What is the SMILES notation for (3,5-dichloro-4-methoxyphenyl)-[4-[4-(2,5-dimethylpyrrol-1-yl)-2-nitrophenyl]piperazin-1-yl]methanone?

The canonical SMILES for (3,5-dichloro-4-methoxyphenyl)-[4-[4-(2,5-dimethylpyrrol-1-yl)-2-nitrophenyl]piperazin-1-yl]methanone is COc1c(Cl)cc(C(=O)N2CCN(c3ccc(-n4c(C)ccc4C)cc3[N+](=O)[O-])CC2)cc1Cl.

What is the InChIKey of (3,5-dichloro-4-methoxyphenyl)-[4-[4-(2,5-dimethylpyrrol-1-yl)-2-nitrophenyl]piperazin-1-yl]methanone?

The InChIKey is XFNXNHMDOFCFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4O4/c1-15-4-5-16(2)29(15)18-6-7-21(22(14-18)30(32)33)27-8-10-28(11-9-27)24(31)17-12-19(25)23(34-3)20(26)13-17/h4-7,12-14H,8-11H2,1-3H3.

What are the key properties of (3,5-dichloro-4-methoxyphenyl)-[4-[4-(2,5-dimethylpyrrol-1-yl)-2-nitrophenyl]piperazin-1-yl]methanone?

(3,5-dichloro-4-methoxyphenyl)-[4-[4-(2,5-dimethylpyrrol-1-yl)-2-nitrophenyl]piperazin-1-yl]methanone has a molecular weight of 503.39 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dichloro-4-methoxyphenyl)-[4-[4-(2,5-dimethylpyrrol-1-yl)-2-nitrophenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 3287739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).