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

C27H28ClN7O5 — CID 118547842

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

4-[(4S,5S)-4-(4-chlorophenyl)-5-(1-methylpyrazol-3-yl)-2-(4-nitro-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one (PubChem CID 118547842) has the molecular formula C27H28ClN7O5 and a molecular weight of 566.02 g/mol. Its IUPAC name is 4-[(4S,5S)-4-(4-chlorophenyl)-5-(1-methylpyrazol-3-yl)-2-(4-nitro-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[(4S,5S)-4-(4-chlorophenyl)-5-(1-methylpyrazol-3-yl)-2-(4-nitro-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
• PubChem CID: 118547842
• Molecular Formula: C27H28ClN7O5
• Molecular Weight: 566.02 g/mol
• Exact Mass: 565.18
• IUPAC Name: 4-[(4S,5S)-4-(4-chlorophenyl)-5-(1-methylpyrazol-3-yl)-2-(4-nitro-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
• SMILES: CC(C)Oc1cc([N+](=O)[O-])ccc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccn(C)n2)N1C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C27H28ClN7O5/c1-16(2)40-22-14-19(35(38)39)8-9-20(22)26-30-24(17-4-6-18(28)7-5-17)25(21-10-12-32(3)31-21)34(26)27(37)33-13-11-29-23(36)15-33/h4-10,12,14,16,24-25H,11,13,15H2,1-3H3,(H,29,36)/t24-,25+/m0/s1
• InChIKey: ZXKFGYSIUHVMNR-LOSJGSFVSA-N
• XLogP: 3.87
• TPSA: 135.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.02
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 4-[(4S,5S)-4-(4-chlorophenyl)-5-(1-methylpyrazol-3-yl)-2-(4-nitro-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one (CID 118547842) is 4-[(4S,5S)-4-(4-chlorophenyl)-5-(1-methylpyrazol-3-yl)-2-(4-nitro-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one.

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

The canonical SMILES for 4-[(4S,5S)-4-(4-chlorophenyl)-5-(1-methylpyrazol-3-yl)-2-(4-nitro-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one is CC(C)Oc1cc([N+](=O)[O-])ccc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccn(C)n2)N1C(=O)N1CCNC(=O)C1.

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

The InChIKey is ZXKFGYSIUHVMNR-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H28ClN7O5/c1-16(2)40-22-14-19(35(38)39)8-9-20(22)26-30-24(17-4-6-18(28)7-5-17)25(21-10-12-32(3)31-21)34(26)27(37)33-13-11-29-23(36)15-33/h4-10,12,14,16,24-25H,11,13,15H2,1-3H3,(H,29,36)/t24-,25+/m0/s1.

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

4-[(4S,5S)-4-(4-chlorophenyl)-5-(1-methylpyrazol-3-yl)-2-(4-nitro-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one has a molecular weight of 566.02 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4S,5S)-4-(4-chlorophenyl)-5-(1-methylpyrazol-3-yl)-2-(4-nitro-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one is sourced from PubChem (CID 118547842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).