3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(2-fluorophenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione

C27H21ClFN4O3+ — CID 3437970

IUPAC3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(2-fluorophenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
SMILESCC(C)c1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C1=C([n+]2ccccc2)C(=O)N(c2ccccc2F)C1=O
InChIInChI=1S/C27H20ClFN4O3/c1-16(2)23-21(26(35)33(30-23)18-12-10-17(28)11-13-18)22-24(31-14-6-3-7-15-31)27(36)32(25(22)34)20-9-5-4-8-19(20)29/h3-16H,1-2H3/p+1
InChIKeyZWSLSSRGVSDGNN-UHFFFAOYSA-O
MW503.94 g/mol
LogP4.31
Rot. Bonds5

About 3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(2-fluorophenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione

3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(2-fluorophenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione (PubChem CID 3437970) has the molecular formula C27H21ClFN4O3+ and a molecular weight of 503.94 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(2-fluorophenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(2-fluorophenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
PubChem CID3437970
Molecular FormulaC27H21ClFN4O3+
Molecular Weight503.94 g/mol
Exact Mass503.13
IUPAC Name3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(2-fluorophenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
SMILESCC(C)c1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C1=C([n+]2ccccc2)C(=O)N(c2ccccc2F)C1=O
InChIInChI=1S/C27H20ClFN4O3/c1-16(2)23-21(26(35)33(30-23)18-12-10-17(28)11-13-18)22-24(31-14-6-3-7-15-31)27(36)32(25(22)34)20-9-5-4-8-19(20)29/h3-16H,1-2H3/p+1
InChIKeyZWSLSSRGVSDGNN-UHFFFAOYSA-O
XLogP4.31
TPSA79.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.94
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-propyl-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
CID 3905284
1-(3-methylphenyl)-3-(3-oxo-2-phenyl-5-propan-2-yl-1H-pyrazol-4-yl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
CID 4666437
3-[2-(4-fluorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(4-methylphenyl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
CID 4239176
1-(3-methylphenyl)-3-(3-methylpyridin-1-ium-1-yl)-4-(3-oxo-2-phenyl-5-propan-2-yl-1H-pyrazol-4-yl)pyrrole-2,5-dione
CID 3901919
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
3-[2-(3-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-1-(4-fluorophenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
CID 4262442
3-[2-(3-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-4-(4-ethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione
CID 4027594
1-cyclohexyl-3-(3-methylpyridin-1-ium-1-yl)-4-(3-oxo-2-phenyl-5-propan-2-yl-1H-pyrazol-4-yl)pyrrole-2,5-dione
CID 4031162
1-benzyl-3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(3-oxo-2-phenyl-5-propan-2-yl-1H-pyrazol-4-yl)pyrrole-2,5-dione
CID 3997627
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
2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid
CID 117124267
3-[5-ethyl-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]-1-(3-methylphenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
CID 4666445

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(2-fluorophenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione?
The IUPAC name of 3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(2-fluorophenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione (CID 3437970) is 3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(2-fluorophenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(2-fluorophenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(2-fluorophenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione is CC(C)c1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C1=C([n+]2ccccc2)C(=O)N(c2ccccc2F)C1=O.
What is the InChIKey of 3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(2-fluorophenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione?
The InChIKey is ZWSLSSRGVSDGNN-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H20ClFN4O3/c1-16(2)23-21(26(35)33(30-23)18-12-10-17(28)11-13-18)22-24(31-14-6-3-7-15-31)27(36)32(25(22)34)20-9-5-4-8-19(20)29/h3-16H,1-2H3/p+1.
What are the key properties of 3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(2-fluorophenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione?
3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(2-fluorophenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione has a molecular weight of 503.94 g/mol, XLogP of 4.31, 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-(2-fluorophenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 3437970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).