(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2,3-dione

C19H21N3O4 — CID 110276799

IUPAC(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2C)cc1
InChIInChI=1S/C19H21N3O4/c1-10-14(11(2)22(4)20-10)17(23)15-16(21(3)19(25)18(15)24)12-6-8-13(26-5)9-7-12/h6-9,16,23H,1-5H3/b17-15+
InChIKeyJMSYEPLLZHMEQY-BMRADRMJSA-N
MW355.39 g/mol
LogP2.10
Rot. Bonds3

About (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2,3-dione

(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2,3-dione (PubChem CID 110276799) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2,3-dione
PubChem CID110276799
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2C)cc1
InChIInChI=1S/C19H21N3O4/c1-10-14(11(2)22(4)20-10)17(23)15-16(21(3)19(25)18(15)24)12-6-8-13(26-5)9-7-12/h6-9,16,23H,1-5H3/b17-15+
InChIKeyJMSYEPLLZHMEQY-BMRADRMJSA-N
XLogP2.10
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2,3-dione
CID 1117300
4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2,3-dione
CID 2868730
(4E)-1-ethyl-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 110276879
(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-methyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 110276797
(5R)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 770290
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2,3-dione
CID 24747065
(5R)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 1117299
(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)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 42649635
(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)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277147
(4E,5S)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98353848

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2,3-dione (CID 110276799) is (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2C)cc1.
What is the InChIKey of (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2,3-dione?
The InChIKey is JMSYEPLLZHMEQY-BMRADRMJSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-10-14(11(2)22(4)20-10)17(23)15-16(21(3)19(25)18(15)24)12-6-8-13(26-5)9-7-12/h6-9,16,23H,1-5H3/b17-15+.
What are the key properties of (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2,3-dione has a molecular weight of 355.39 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2,3-dione is sourced from PubChem (CID 110276799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).