3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione

C28H30ClN4O3+ — CID 3422784

About 3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione

3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione (PubChem CID 3422784) has the molecular formula C28H30ClN4O3+ and a molecular weight of 506.03 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
• PubChem CID: 3422784
• Molecular Formula: C28H30ClN4O3+
• Molecular Weight: 506.03 g/mol
• Exact Mass: 505.20
• IUPAC Name: 3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
• SMILES: Cc1ccc[n+](C2=C(c3c(C(C)C)[nH]n(-c4ccc(Cl)cc4)c3=O)C(=O)N(C3CCCCC3)C2=O)c1
• InChI: InChI=1S/C28H29ClN4O3/c1-17(2)24-22(27(35)33(30-24)21-13-11-19(29)12-14-21)23-25(31-15-7-8-18(3)16-31)28(36)32(26(23)34)20-9-5-4-6-10-20/h7-8,11-17,20H,4-6,9-10H2,1-3H3/p+1
• InChIKey: JIFSQARRQDMPMC-UHFFFAOYSA-O
• XLogP: 4.61
• TPSA: 79.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.03
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione?

The IUPAC name of 3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione (CID 3422784) is 3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione.

What is the SMILES notation for 3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione?

The canonical SMILES for 3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione is Cc1ccc[n+](C2=C(c3c(C(C)C)[nH]n(-c4ccc(Cl)cc4)c3=O)C(=O)N(C3CCCCC3)C2=O)c1.

What is the InChIKey of 3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione?

The InChIKey is JIFSQARRQDMPMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H29ClN4O3/c1-17(2)24-22(27(35)33(30-24)21-13-11-19(29)12-14-21)23-25(31-15-7-8-18(3)16-31)28(36)32(26(23)34)20-9-5-4-6-10-20/h7-8,11-17,20H,4-6,9-10H2,1-3H3/p+1.

What are the key properties of 3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione?

3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione has a molecular weight of 506.03 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 3422784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).