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

C26H28ClN4O3+ — CID 4027594

IUPAC3-[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
SMILESCCCN1C(=O)C(c2c(C(C)C)[nH]n(-c3cccc(Cl)c3)c2=O)=C([n+]2ccc(CC)cc2)C1=O
InChIInChI=1S/C26H27ClN4O3/c1-5-12-30-24(32)21(23(26(30)34)29-13-10-17(6-2)11-14-29)20-22(16(3)4)28-31(25(20)33)19-9-7-8-18(27)15-19/h7-11,13-16H,5-6,12H2,1-4H3/p+1
InChIKeyGETNVPXZJHNYSD-UHFFFAOYSA-O
MW479.99 g/mol
LogP3.94
Rot. Bonds7

About 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

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 (PubChem CID 4027594) has the molecular formula C26H28ClN4O3+ and a molecular weight of 479.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID4027594
Molecular FormulaC26H28ClN4O3+
Molecular Weight479.99 g/mol
Exact Mass479.18
IUPAC Name3-[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
SMILESCCCN1C(=O)C(c2c(C(C)C)[nH]n(-c3cccc(Cl)c3)c2=O)=C([n+]2ccc(CC)cc2)C1=O
InChIInChI=1S/C26H27ClN4O3/c1-5-12-30-24(32)21(23(26(30)34)29-13-10-17(6-2)11-14-29)20-22(16(3)4)28-31(25(20)33)19-9-7-8-18(27)15-19/h7-11,13-16H,5-6,12H2,1-4H3/p+1
InChIKeyGETNVPXZJHNYSD-UHFFFAOYSA-O
XLogP3.94
TPSA79.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 53.94
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
3-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-4-(3-ethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione
CID 4558585
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-chlorophenyl)-4-(2,5-dioxo-1-propyl-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-propylpyrazol-5-olate
CID 3905279
1-(3-chlorophenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-3-propan-2-ylpyrazol-5-olate
CID 3920725
1-(3-chlorophenyl)-4-[4-(3,4-dimethylpyridin-1-ium-1-yl)-2,5-dioxo-1-propylpyrrol-3-yl]-3-methylpyrazol-5-olate
CID 4262443
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
3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-propylpyrrole-2,5-dione
CID 4310937
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-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
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
1-benzyl-3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
CID 4032967

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN1C(=O)C(c2c(C(C)C)[nH]n(-c3cccc(Cl)c3)c2=O)=C([n+]2ccc(CC)cc2)C1=O.
What is the InChIKey of 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?
The InChIKey is GETNVPXZJHNYSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H27ClN4O3/c1-5-12-30-24(32)21(23(26(30)34)29-13-10-17(6-2)11-14-29)20-22(16(3)4)28-31(25(20)33)19-9-7-8-18(27)15-19/h7-11,13-16H,5-6,12H2,1-4H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 479.99 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4027594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).