1-(3-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate

C28H22Cl2N4O3 — CID 5028054

About 1-(3-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate

1-(3-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate (PubChem CID 5028054) has the molecular formula C28H22Cl2N4O3 and a molecular weight of 533.42 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate
• PubChem CID: 5028054
• Molecular Formula: C28H22Cl2N4O3
• Molecular Weight: 533.42 g/mol
• Exact Mass: 532.11
• IUPAC Name: 1-(3-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate
• SMILES: CCCc1nn(-c2cccc(Cl)c2)c([O-])c1C1=C([n+]2cccc(C)c2)C(=O)N(c2cccc(Cl)c2)C1=O
• InChI: InChI=1S/C28H22Cl2N4O3/c1-3-7-22-23(27(36)34(31-22)21-12-5-10-19(30)15-21)24-25(32-13-6-8-17(2)16-32)28(37)33(26(24)35)20-11-4-9-18(29)14-20/h4-6,8-16H,3,7H2,1-2H3
• InChIKey: CXPMVFWTZCGINM-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 82.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.42
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 1-(3-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate?

The IUPAC name of 1-(3-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate (CID 5028054) is 1-(3-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate.

What is the SMILES notation for 1-(3-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate?

The canonical SMILES for 1-(3-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate is CCCc1nn(-c2cccc(Cl)c2)c([O-])c1C1=C([n+]2cccc(C)c2)C(=O)N(c2cccc(Cl)c2)C1=O.

What is the InChIKey of 1-(3-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate?

The InChIKey is CXPMVFWTZCGINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N4O3/c1-3-7-22-23(27(36)34(31-22)21-12-5-10-19(30)15-21)24-25(32-13-6-8-17(2)16-32)28(37)33(26(24)35)20-11-4-9-18(29)14-20/h4-6,8-16H,3,7H2,1-2H3.

What are the key properties of 1-(3-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate?

1-(3-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate has a molecular weight of 533.42 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate is sourced from PubChem (CID 5028054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).