(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

C19H22N4O4 — CID 110276829

IUPAC(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nn(C)c2C)C1c1cccnc1
InChIInChI=1S/C19H22N4O4/c1-11-14(12(2)22(3)21-11)17(24)15-16(13-6-5-7-20-10-13)23(8-9-27-4)19(26)18(15)25/h5-7,10,16,24H,8-9H2,1-4H3/b17-15+
InChIKeyVCHAYKOTLRDCGP-BMRADRMJSA-N
MW370.41 g/mol
LogP1.50
Rot. Bonds5

About (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 110276829) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID110276829
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nn(C)c2C)C1c1cccnc1
InChIInChI=1S/C19H22N4O4/c1-11-14(12(2)22(3)21-11)17(24)15-16(13-6-5-7-20-10-13)23(8-9-27-4)19(26)18(15)25/h5-7,10,16,24H,8-9H2,1-4H3/b17-15+
InChIKeyVCHAYKOTLRDCGP-BMRADRMJSA-N
XLogP1.50
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 110276831
(4E,5S)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98353848
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628637
(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98479518
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 97037349
(4E)-5-(3-chlorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 42649747
(4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7081829
(5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7272731
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628605
(4E,5R)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98367281
(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,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98367423

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 110276829) is (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nn(C)c2C)C1c1cccnc1.
What is the InChIKey of (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is VCHAYKOTLRDCGP-BMRADRMJSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-11-14(12(2)22(3)21-11)17(24)15-16(13-6-5-7-20-10-13)23(8-9-27-4)19(26)18(15)25/h5-7,10,16,24H,8-9H2,1-4H3/b17-15+.
What are the key properties of (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 370.41 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 110276829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).