3-[2-(3,4-dichlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione

C29H24Cl2FN4O3+ — CID 4024130

About 3-[2-(3,4-dichlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione

3-[2-(3,4-dichlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione (PubChem CID 4024130) has the molecular formula C29H24Cl2FN4O3+ and a molecular weight of 566.44 g/mol. Its IUPAC name is 3-[2-(3,4-dichlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-[2-(3,4-dichlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
• PubChem CID: 4024130
• Molecular Formula: C29H24Cl2FN4O3+
• Molecular Weight: 566.44 g/mol
• Exact Mass: 565.12
• IUPAC Name: 3-[2-(3,4-dichlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
• SMILES: CCCc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1C1=C([n+]2cccc(C)c2)C(=O)N(Cc2ccc(F)cc2)C1=O
• InChI: InChI=1S/C29H23Cl2FN4O3/c1-3-5-23-24(28(38)36(33-23)20-11-12-21(30)22(31)14-20)25-26(34-13-4-6-17(2)15-34)29(39)35(27(25)37)16-18-7-9-19(32)10-8-18/h4,6-15H,3,5,16H2,1-2H3/p+1
• InChIKey: ACWDCWVXNYKVQE-UHFFFAOYSA-O
• XLogP: 5.10
• TPSA: 79.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.44
LogP ≤ 5	5.10
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-(3,4-dichlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione?

The IUPAC name of 3-[2-(3,4-dichlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione (CID 4024130) is 3-[2-(3,4-dichlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione.

What is the SMILES notation for 3-[2-(3,4-dichlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione?

The canonical SMILES for 3-[2-(3,4-dichlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione is CCCc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1C1=C([n+]2cccc(C)c2)C(=O)N(Cc2ccc(F)cc2)C1=O.

What is the InChIKey of 3-[2-(3,4-dichlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione?

The InChIKey is ACWDCWVXNYKVQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H23Cl2FN4O3/c1-3-5-23-24(28(38)36(33-23)20-11-12-21(30)22(31)14-20)25-26(34-13-4-6-17(2)15-34)29(39)35(27(25)37)16-18-7-9-19(32)10-8-18/h4,6-15H,3,5,16H2,1-2H3/p+1.

What are the key properties of 3-[2-(3,4-dichlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione?

3-[2-(3,4-dichlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione has a molecular weight of 566.44 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3,4-dichlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 4024130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).