4-[5-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-4-(1H-pyrrol-3-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one

C27H27ClN6O5 — CID 144970676

About 4-[5-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-4-(1H-pyrrol-3-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one

4-[5-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-4-(1H-pyrrol-3-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one (PubChem CID 144970676) has the molecular formula C27H27ClN6O5 and a molecular weight of 551.00 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-4-(1H-pyrrol-3-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[5-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-4-(1H-pyrrol-3-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
• PubChem CID: 144970676
• Molecular Formula: C27H27ClN6O5
• Molecular Weight: 551.00 g/mol
• Exact Mass: 550.17
• IUPAC Name: 4-[5-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-4-(1H-pyrrol-3-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
• SMILES: CC(C)Oc1cc([N+](=O)[O-])ccc1C1=NC(c2cc[nH]c2)C(c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C27H27ClN6O5/c1-16(2)39-22-13-20(34(37)38)7-8-21(22)26-31-24(18-9-10-29-14-18)25(17-3-5-19(28)6-4-17)33(26)27(36)32-12-11-30-23(35)15-32/h3-10,13-14,16,24-25,29H,11-12,15H2,1-2H3,(H,30,35)
• InChIKey: XICCPAOSLFMHGV-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 133.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.00
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 4-[5-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-4-(1H-pyrrol-3-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?

The IUPAC name of 4-[5-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-4-(1H-pyrrol-3-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one (CID 144970676) is 4-[5-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-4-(1H-pyrrol-3-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one.

What is the SMILES notation for 4-[5-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-4-(1H-pyrrol-3-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?

The canonical SMILES for 4-[5-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-4-(1H-pyrrol-3-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one is CC(C)Oc1cc([N+](=O)[O-])ccc1C1=NC(c2cc[nH]c2)C(c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1.

What is the InChIKey of 4-[5-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-4-(1H-pyrrol-3-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?

The InChIKey is XICCPAOSLFMHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O5/c1-16(2)39-22-13-20(34(37)38)7-8-21(22)26-31-24(18-9-10-29-14-18)25(17-3-5-19(28)6-4-17)33(26)27(36)32-12-11-30-23(35)15-32/h3-10,13-14,16,24-25,29H,11-12,15H2,1-2H3,(H,30,35).

What are the key properties of 4-[5-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-4-(1H-pyrrol-3-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?

4-[5-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-4-(1H-pyrrol-3-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one has a molecular weight of 551.00 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-chlorophenyl)-2-(4-nitro-2-propan-2-yloxyphenyl)-4-(1H-pyrrol-3-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one is sourced from PubChem (CID 144970676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).