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

C22H27N5O4 — CID 98358970

IUPAC(4E,5R)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1
InChIInChI=1S/C22H27N5O4/c1-14-17(15(2)25(3)24-14)20(28)18-19(16-4-6-23-7-5-16)27(22(30)21(18)29)9-8-26-10-12-31-13-11-26/h4-7,19,28H,8-13H2,1-3H3/b20-18+/t19-/m1/s1
InChIKeyUEVDJUWWDZUGPY-LFVOPCPISA-N
MW425.49 g/mol
LogP1.19
Rot. Bonds5

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

(4E,5R)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 98358970) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is (4E,5R)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID98358970
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name(4E,5R)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1
InChIInChI=1S/C22H27N5O4/c1-14-17(15(2)25(3)24-14)20(28)18-19(16-4-6-23-7-5-16)27(22(30)21(18)29)9-8-26-10-12-31-13-11-26/h4-7,19,28H,8-13H2,1-3H3/b20-18+/t19-/m1/s1
InChIKeyUEVDJUWWDZUGPY-LFVOPCPISA-N
XLogP1.19
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 110276716
(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,5R)-5-(2-fluorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98354334
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 6199481
(5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1341719
(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
(5S)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 7529629
(4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 18828126
(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
(4E,5R)-4-[(2,4-dimethylpyrimidin-5-yl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 98353882
(4E,5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 98344058

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (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) is (4E,5R)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1.
What is the InChIKey of (4E,5R)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is UEVDJUWWDZUGPY-LFVOPCPISA-N. The full InChI is InChI=1S/C22H27N5O4/c1-14-17(15(2)25(3)24-14)20(28)18-19(16-4-6-23-7-5-16)27(22(30)21(18)29)9-8-26-10-12-31-13-11-26/h4-7,19,28H,8-13H2,1-3H3/b20-18+/t19-/m1/s1.
What are the key properties of (4E,5R)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E,5R)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 425.49 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 98358970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).