5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-2,3-dione

C23H20ClN3O3 — CID 4792880

IUPAC5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-2,3-dione
SMILESCc1nn(C)c(C)c1N1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C23H20ClN3O3/c1-13-19(14(2)26(3)25-13)27-20(15-9-11-17(24)12-10-15)18(22(29)23(27)30)21(28)16-7-5-4-6-8-16/h4-12,20,28H,1-3H3
InChIKeyUOUBHYZJQFNEHB-UHFFFAOYSA-N
MW421.88 g/mol
LogP4.32
Rot. Bonds3

About 5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-2,3-dione

5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-2,3-dione (PubChem CID 4792880) has the molecular formula C23H20ClN3O3 and a molecular weight of 421.88 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-2,3-dione
PubChem CID4792880
Molecular FormulaC23H20ClN3O3
Molecular Weight421.88 g/mol
Exact Mass421.12
IUPAC Name5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-2,3-dione
SMILESCc1nn(C)c(C)c1N1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C23H20ClN3O3/c1-13-19(14(2)26(3)25-13)27-20(15-9-11-17(24)12-10-15)18(22(29)23(27)30)21(28)16-7-5-4-6-8-16/h4-12,20,28H,1-3H3
InChIKeyUOUBHYZJQFNEHB-UHFFFAOYSA-N
XLogP4.32
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-2,3-dione
CID 6212605
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 11842037
5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 3495187
(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598770
N-[4-[(2S,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 98217971
N-[4-[2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 3840895
(4E)-5-(4-chlorophenyl)-1-ethyl-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
CID 110276857
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 1106616
(4E,5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 98520258
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 5441845
(5S)-1-(3-bromophenyl)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 41033553
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 6313013

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-2,3-dione (CID 4792880) is 5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-2,3-dione is Cc1nn(C)c(C)c1N1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-2,3-dione?
The InChIKey is UOUBHYZJQFNEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3/c1-13-19(14(2)26(3)25-13)27-20(15-9-11-17(24)12-10-15)18(22(29)23(27)30)21(28)16-7-5-4-6-8-16/h4-12,20,28H,1-3H3.
What are the key properties of 5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-2,3-dione?
5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-2,3-dione has a molecular weight of 421.88 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4792880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).