(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-methyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

C21H23N3O4 — CID 110276797

IUPAC(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-methyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1cccc(C2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2C)c1
InChIInChI=1S/C21H23N3O4/c1-6-10-28-15-9-7-8-14(11-15)18-17(20(26)21(27)23(18)4)19(25)16-12(2)22-24(5)13(16)3/h6-9,11,18,25H,1,10H2,2-5H3/b19-17+
InChIKeyPFZDZMLSJRZPTP-HTXNQAPBSA-N
MW381.43 g/mol
LogP2.65
Rot. Bonds5

About (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-methyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-methyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 110276797) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-methyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-methyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
PubChem CID110276797
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-methyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1cccc(C2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2C)c1
InChIInChI=1S/C21H23N3O4/c1-6-10-28-15-9-7-8-14(11-15)18-17(20(26)21(27)23(18)4)19(25)16-12(2)22-24(5)13(16)3/h6-9,11,18,25H,1,10H2,2-5H3/b19-17+
InChIKeyPFZDZMLSJRZPTP-HTXNQAPBSA-N
XLogP2.65
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.65
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': 'isolated_alkene', '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)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-methyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 110277062
(4E,5S)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98353848
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 110276759
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 9498338
2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
CID 7232759
(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy(phenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28767653
4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-methoxypropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3259381
(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 110276829
(4E)-5-(3-chlorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 42649747
(4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664652
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664571

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-methyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-methyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 110276797) is (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-methyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-methyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-methyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1cccc(C2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2C)c1.
What is the InChIKey of (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-methyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is PFZDZMLSJRZPTP-HTXNQAPBSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-6-10-28-15-9-7-8-14(11-15)18-17(20(26)21(27)23(18)4)19(25)16-12(2)22-24(5)13(16)3/h6-9,11,18,25H,1,10H2,2-5H3/b19-17+.
What are the key properties of (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-methyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-methyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 381.43 g/mol, XLogP of 2.65, 5 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]-1-methyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 110276797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).