3-[2-(4-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione

C25H26ClN4O3+ — CID 3684504

IUPAC3-[2-(4-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(c2c(CC)[nH]n(-c3ccc(Cl)cc3)c2=O)=C([n+]2cc(C)cc(C)c2)C1=O
InChIInChI=1S/C25H25ClN4O3/c1-5-11-29-23(31)21(22(25(29)33)28-13-15(3)12-16(4)14-28)20-19(6-2)27-30(24(20)32)18-9-7-17(26)8-10-18/h7-10,12-14H,5-6,11H2,1-4H3/p+1
InChIKeyLGXCRXXPCIQSKU-UHFFFAOYSA-O
MW465.96 g/mol
LogP3.43
Rot. Bonds6

About 3-[2-(4-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione

3-[2-(4-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione (PubChem CID 3684504) has the molecular formula C25H26ClN4O3+ and a molecular weight of 465.96 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione
PubChem CID3684504
Molecular FormulaC25H26ClN4O3+
Molecular Weight465.96 g/mol
Exact Mass465.17
IUPAC Name3-[2-(4-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(c2c(CC)[nH]n(-c3ccc(Cl)cc3)c2=O)=C([n+]2cc(C)cc(C)c2)C1=O
InChIInChI=1S/C25H25ClN4O3/c1-5-11-29-23(31)21(22(25(29)33)28-13-15(3)12-16(4)14-28)20-19(6-2)27-30(24(20)32)18-9-7-17(26)8-10-18/h7-10,12-14H,5-6,11H2,1-4H3/p+1
InChIKeyLGXCRXXPCIQSKU-UHFFFAOYSA-O
XLogP3.43
TPSA79.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 53.43
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione?
The IUPAC name of 3-[2-(4-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione (CID 3684504) is 3-[2-(4-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione?
The canonical SMILES for 3-[2-(4-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione is CCCN1C(=O)C(c2c(CC)[nH]n(-c3ccc(Cl)cc3)c2=O)=C([n+]2cc(C)cc(C)c2)C1=O.
What is the InChIKey of 3-[2-(4-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione?
The InChIKey is LGXCRXXPCIQSKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25ClN4O3/c1-5-11-29-23(31)21(22(25(29)33)28-13-15(3)12-16(4)14-28)20-19(6-2)27-30(24(20)32)18-9-7-17(26)8-10-18/h7-10,12-14H,5-6,11H2,1-4H3/p+1.
What are the key properties of 3-[2-(4-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione?
3-[2-(4-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione has a molecular weight of 465.96 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione is sourced from PubChem (CID 3684504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).