1-(3,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate

C28H21Cl2FN4O3 — CID 3982618

About 1-(3,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate

1-(3,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate (PubChem CID 3982618) has the molecular formula C28H21Cl2FN4O3 and a molecular weight of 551.41 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate.

Molecular Properties

• Compound Name: 1-(3,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate
• PubChem CID: 3982618
• Molecular Formula: C28H21Cl2FN4O3
• Molecular Weight: 551.41 g/mol
• Exact Mass: 550.10
• IUPAC Name: 1-(3,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate
• SMILES: Cc1ccc[n+](C2=C(c3c(C(C)C)nn(-c4ccc(Cl)c(Cl)c4)c3[O-])C(=O)N(c3ccccc3F)C2=O)c1
• InChI: InChI=1S/C28H21Cl2FN4O3/c1-15(2)24-22(27(37)35(32-24)17-10-11-18(29)19(30)13-17)23-25(33-12-6-7-16(3)14-33)28(38)34(26(23)36)21-9-5-4-8-20(21)31/h4-15H,1-3H3
• InChIKey: BDJRUUDJTBEFER-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 82.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.41
LogP ≤ 5	5.05
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-(3,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate?

The IUPAC name of 1-(3,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate (CID 3982618) is 1-(3,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate.

What is the SMILES notation for 1-(3,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate?

The canonical SMILES for 1-(3,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate is Cc1ccc[n+](C2=C(c3c(C(C)C)nn(-c4ccc(Cl)c(Cl)c4)c3[O-])C(=O)N(c3ccccc3F)C2=O)c1.

What is the InChIKey of 1-(3,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate?

The InChIKey is BDJRUUDJTBEFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2FN4O3/c1-15(2)24-22(27(37)35(32-24)17-10-11-18(29)19(30)13-17)23-25(33-12-6-7-16(3)14-33)28(38)34(26(23)36)21-9-5-4-8-20(21)31/h4-15H,1-3H3.

What are the key properties of 1-(3,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate?

1-(3,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate has a molecular weight of 551.41 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dichlorophenyl)-4-[1-(2-fluorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate is sourced from PubChem (CID 3982618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).