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

C24H29FN4O3 — CID 110277120

IUPAC(4E)-5-(4-fluorophenyl)-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)C1c1ccc(F)cc1
InChIInChI=1S/C24H29FN4O3/c1-15-19(16(2)27(3)26-15)22(30)20-21(17-7-9-18(25)10-8-17)29(24(32)23(20)31)14-13-28-11-5-4-6-12-28/h7-10,21,30H,4-6,11-14H2,1-3H3/b22-20+
InChIKeyLSPYVGSQHCREBV-LSDHQDQOSA-N
MW440.52 g/mol
LogP3.08
Rot. Bonds5

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

(4E)-5-(4-fluorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione (PubChem CID 110277120) has the molecular formula C24H29FN4O3 and a molecular weight of 440.52 g/mol. Its IUPAC name is (4E)-5-(4-fluorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-fluorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione
PubChem CID110277120
Molecular FormulaC24H29FN4O3
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC Name(4E)-5-(4-fluorophenyl)-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)C1c1ccc(F)cc1
InChIInChI=1S/C24H29FN4O3/c1-15-19(16(2)27(3)26-15)22(30)20-21(17-7-9-18(25)10-8-17)29(24(32)23(20)31)14-13-28-11-5-4-6-12-28/h7-10,21,30H,4-6,11-14H2,1-3H3/b22-20+
InChIKeyLSPYVGSQHCREBV-LSDHQDQOSA-N
XLogP3.08
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.08
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

(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-(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-(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-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 98358970
(4E)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277196
(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)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277198
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277216
(4E)-5-(4-chlorophenyl)-1-ethyl-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
CID 110276857
(4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-piperidin-1-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 110277474
(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
(5S)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-piperazin-1-ylethyl)pyrrolidine-2,3-dione
CID 7305752

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-fluorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-fluorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione (CID 110277120) is (4E)-5-(4-fluorophenyl)-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-(4-fluorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-fluorophenyl)-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)C1c1ccc(F)cc1.
What is the InChIKey of (4E)-5-(4-fluorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is LSPYVGSQHCREBV-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H29FN4O3/c1-15-19(16(2)27(3)26-15)22(30)20-21(17-7-9-18(25)10-8-17)29(24(32)23(20)31)14-13-28-11-5-4-6-12-28/h7-10,21,30H,4-6,11-14H2,1-3H3/b22-20+.
What are the key properties of (4E)-5-(4-fluorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione?
(4E)-5-(4-fluorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 440.52 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-fluorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-piperidin-1-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 110277120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).