(4E)-5-(furan-2-yl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione

C22H28N4O4 — CID 110277152

IUPAC(4E)-5-(furan-2-yl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione
SMILESCc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCCCC2)C1c1ccco1
InChIInChI=1S/C22H28N4O4/c1-14-17(15(2)24(3)23-14)20(27)18-19(16-8-7-13-30-16)26(22(29)21(18)28)12-11-25-9-5-4-6-10-25/h7-8,13,19,27H,4-6,9-12H2,1-3H3/b20-18+
InChIKeyYIQQSBYGDDUAGN-CZIZESTLSA-N
MW412.49 g/mol
LogP2.54
Rot. Bonds5

About (4E)-5-(furan-2-yl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione

(4E)-5-(furan-2-yl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione (PubChem CID 110277152) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is (4E)-5-(furan-2-yl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(furan-2-yl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione
PubChem CID110277152
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name(4E)-5-(furan-2-yl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione
SMILESCc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCCCC2)C1c1ccco1
InChIInChI=1S/C22H28N4O4/c1-14-17(15(2)24(3)23-14)20(27)18-19(16-8-7-13-30-16)26(22(29)21(18)28)12-11-25-9-5-4-6-10-25/h7-8,13,19,27H,4-6,9-12H2,1-3H3/b20-18+
InChIKeyYIQQSBYGDDUAGN-CZIZESTLSA-N
XLogP2.54
TPSA91.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.54
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]-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-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,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,5S)-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5447569
(4E,5R)-5-(furan-2-yl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 98387442
(4E,5R)-5-(2-fluorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98354334
(5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1082545
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 647021
(5S)-5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1155066
methyl 4-[(E)-[(2R)-2-(furan-2-yl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98323210

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(furan-2-yl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(furan-2-yl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione (CID 110277152) is (4E)-5-(furan-2-yl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(furan-2-yl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(furan-2-yl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione is Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCCCC2)C1c1ccco1.
What is the InChIKey of (4E)-5-(furan-2-yl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is YIQQSBYGDDUAGN-CZIZESTLSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-14-17(15(2)24(3)23-14)20(27)18-19(16-8-7-13-30-16)26(22(29)21(18)28)12-11-25-9-5-4-6-10-25/h7-8,13,19,27H,4-6,9-12H2,1-3H3/b20-18+.
What are the key properties of (4E)-5-(furan-2-yl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione?
(4E)-5-(furan-2-yl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 412.49 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(furan-2-yl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 110277152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).