(4E)-5-(3-chlorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C23H21ClN4O3 — CID 42649747

IUPAC(4E)-5-(3-chlorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)C1c1cccc(Cl)c1
InChIInChI=1S/C23H21ClN4O3/c1-13-18(14(2)27(3)26-13)21(29)19-20(16-7-4-8-17(24)10-16)28(23(31)22(19)30)12-15-6-5-9-25-11-15/h4-11,20,29H,12H2,1-3H3/b21-19+
InChIKeyQBANIRQJERJLRF-XUTLUUPISA-N
MW436.90 g/mol
LogP3.71
Rot. Bonds4

About (4E)-5-(3-chlorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4E)-5-(3-chlorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 42649747) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is (4E)-5-(3-chlorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3-chlorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID42649747
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name(4E)-5-(3-chlorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)C1c1cccc(Cl)c1
InChIInChI=1S/C23H21ClN4O3/c1-13-18(14(2)27(3)26-13)21(29)19-20(16-7-4-8-17(24)10-16)28(23(31)22(19)30)12-15-6-5-9-25-11-15/h4-11,20,29H,12H2,1-3H3/b21-19+
InChIKeyQBANIRQJERJLRF-XUTLUUPISA-N
XLogP3.71
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 53.71
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,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-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108695314
5-(3-chlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3304772
ethyl 4-[[(2R)-2-(3-chlorophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40999739
ethyl 4-[[2-(3-chlorophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3314214
(4E)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 110276829
(4E,5R)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98379136
(5S)-5-(3-chlorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 41065127
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702506
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108660056
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3702877
4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 132968548

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3-chlorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3-chlorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 42649747) is (4E)-5-(3-chlorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3-chlorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3-chlorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)C1c1cccc(Cl)c1.
What is the InChIKey of (4E)-5-(3-chlorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is QBANIRQJERJLRF-XUTLUUPISA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-13-18(14(2)27(3)26-13)21(29)19-20(16-7-4-8-17(24)10-16)28(23(31)22(19)30)12-15-6-5-9-25-11-15/h4-11,20,29H,12H2,1-3H3/b21-19+.
What are the key properties of (4E)-5-(3-chlorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(4E)-5-(3-chlorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 436.90 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3-chlorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 42649747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).