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

C19H20ClN3O3 — CID 110276857

IUPAC(4E)-5-(4-chlorophenyl)-1-ethyl-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
SMILESCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nn(C)c2C)C1c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN3O3/c1-5-23-16(12-6-8-13(20)9-7-12)15(18(25)19(23)26)17(24)14-10(2)21-22(4)11(14)3/h6-9,16,24H,5H2,1-4H3/b17-15+
InChIKeyWUCHWFFRYGPPRM-BMRADRMJSA-N
MW373.84 g/mol
LogP3.13
Rot. Bonds3

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

(4E)-5-(4-chlorophenyl)-1-ethyl-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 110276857) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is (4E)-5-(4-chlorophenyl)-1-ethyl-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-chlorophenyl)-1-ethyl-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
PubChem CID110276857
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Name(4E)-5-(4-chlorophenyl)-1-ethyl-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
SMILESCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nn(C)c2C)C1c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN3O3/c1-5-23-16(12-6-8-13(20)9-7-12)15(18(25)19(23)26)17(24)14-10(2)21-22(4)11(14)3/h6-9,16,24H,5H2,1-4H3/b17-15+
InChIKeyWUCHWFFRYGPPRM-BMRADRMJSA-N
XLogP3.13
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.13
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)-1-ethyl-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 110276879
(4E)-5-(2,3-dimethoxyphenyl)-1-ethyl-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
CID 110276881
(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-phenyl-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277117
(4E)-5-(4-fluorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277120
(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2,3-dione
CID 110276799
(4E,5R)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 98358970
(4E)-5-(3-chlorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 42649747
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 29111695
(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277104
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 42649635
5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-2,3-dione
CID 4792880
(4E)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-2,3-dione
CID 6212605

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-chlorophenyl)-1-ethyl-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-chlorophenyl)-1-ethyl-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione (CID 110276857) is (4E)-5-(4-chlorophenyl)-1-ethyl-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-chlorophenyl)-1-ethyl-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-chlorophenyl)-1-ethyl-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione is CCN1C(=O)C(=O)/C(=C(/O)c2c(C)nn(C)c2C)C1c1ccc(Cl)cc1.
What is the InChIKey of (4E)-5-(4-chlorophenyl)-1-ethyl-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is WUCHWFFRYGPPRM-BMRADRMJSA-N. The full InChI is InChI=1S/C19H20ClN3O3/c1-5-23-16(12-6-8-13(20)9-7-12)15(18(25)19(23)26)17(24)14-10(2)21-22(4)11(14)3/h6-9,16,24H,5H2,1-4H3/b17-15+.
What are the key properties of (4E)-5-(4-chlorophenyl)-1-ethyl-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione?
(4E)-5-(4-chlorophenyl)-1-ethyl-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 373.84 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-chlorophenyl)-1-ethyl-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 110276857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).