1-(4-chlorophenyl)-3-(4-ethyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl)pyrrolidine-2,5-dione

C22H20ClN3O3 — CID 56965008

IUPAC1-(4-chlorophenyl)-3-(4-ethyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl)pyrrolidine-2,5-dione
SMILESCCC1(C2CC(=O)N(c3ccc(Cl)cc3)C2=O)C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C22H20ClN3O3/c1-3-22(14(2)24-26(21(22)29)17-7-5-4-6-8-17)18-13-19(27)25(20(18)28)16-11-9-15(23)10-12-16/h4-12,18H,3,13H2,1-2H3
InChIKeyPBYWSQVXBRNUSG-UHFFFAOYSA-N
MW409.87 g/mol
LogP4.04
Rot. Bonds4

About 1-(4-chlorophenyl)-3-(4-ethyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl)pyrrolidine-2,5-dione

1-(4-chlorophenyl)-3-(4-ethyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl)pyrrolidine-2,5-dione (PubChem CID 56965008) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(4-ethyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(4-ethyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl)pyrrolidine-2,5-dione
PubChem CID56965008
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name1-(4-chlorophenyl)-3-(4-ethyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl)pyrrolidine-2,5-dione
SMILESCCC1(C2CC(=O)N(c3ccc(Cl)cc3)C2=O)C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C22H20ClN3O3/c1-3-22(14(2)24-26(21(22)29)17-7-5-4-6-8-17)18-13-19(27)25(20(18)28)16-11-9-15(23)10-12-16/h4-12,18H,3,13H2,1-2H3
InChIKeyPBYWSQVXBRNUSG-UHFFFAOYSA-N
XLogP4.04
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-(3-methyl-5-oxo-1,4-diphenylpyrazol-4-yl)pyrrolidine-2,5-dione
CID 139259651
3-(4-chlorophenyl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 138975835
(4aS,5S)-3-benzyl-2'-(4-chlorophenyl)-5'-methylspiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-5,4'-pyrazole]-3'-one
CID 92823727
4,4-dichloro-5-methyl-2-phenylpyrazol-3-one
CID 847413
(3S)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 1487266
(5S,6S)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234903
(5R,6R)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234906
4-(3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl)-4,5-dimethyl-2-phenylpyrazol-3-one
CID 43834929
(3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6965108
3-[(4-chlorophenyl)methyl]-1-(4-phenylphenyl)pyrrolidine-2,5-dione
CID 3133545
1-(4-chlorophenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 4200118
(2,5-dioxo-1-phenylpyrrolidin-3-yl) 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
CID 2859397

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(4-ethyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-chlorophenyl)-3-(4-ethyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl)pyrrolidine-2,5-dione (CID 56965008) is 1-(4-chlorophenyl)-3-(4-ethyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(4-ethyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-chlorophenyl)-3-(4-ethyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl)pyrrolidine-2,5-dione is CCC1(C2CC(=O)N(c3ccc(Cl)cc3)C2=O)C(=O)N(c2ccccc2)N=C1C.
What is the InChIKey of 1-(4-chlorophenyl)-3-(4-ethyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl)pyrrolidine-2,5-dione?
The InChIKey is PBYWSQVXBRNUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-3-22(14(2)24-26(21(22)29)17-7-5-4-6-8-17)18-13-19(27)25(20(18)28)16-11-9-15(23)10-12-16/h4-12,18H,3,13H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-3-(4-ethyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl)pyrrolidine-2,5-dione?
1-(4-chlorophenyl)-3-(4-ethyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl)pyrrolidine-2,5-dione has a molecular weight of 409.87 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(4-ethyl-3-methyl-5-oxo-1-phenylpyrazol-4-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 56965008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).