4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C21H19N5O3 — CID 132968548

IUPAC4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1n[nH]c(C)c1C(O)=C1C(=O)C(=O)N(Cc2cccnc2)C1c1cccnc1
InChIInChI=1S/C21H19N5O3/c1-12-16(13(2)25-24-12)19(27)17-18(15-6-4-8-23-10-15)26(21(29)20(17)28)11-14-5-3-7-22-9-14/h3-10,18,27H,11H2,1-2H3,(H,24,25)
InChIKeyMCBWCKLHDOQXMP-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.44
Rot. Bonds4

About 4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 132968548) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID132968548
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1n[nH]c(C)c1C(O)=C1C(=O)C(=O)N(Cc2cccnc2)C1c1cccnc1
InChIInChI=1S/C21H19N5O3/c1-12-16(13(2)25-24-12)19(27)17-18(15-6-4-8-23-10-15)26(21(29)20(17)28)11-14-5-3-7-22-9-14/h3-10,18,27H,11H2,1-2H3,(H,24,25)
InChIKeyMCBWCKLHDOQXMP-UHFFFAOYSA-N
XLogP2.44
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.44
H-Bond Donors ≤ 52
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

(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108630897
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6199482
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108634442
4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2879305
(4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5444086
4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2917407
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108630943
(4Z)-5-(3,5-dimethylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 71498734
(4E)-5-(3-chlorophenyl)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 42649747
(4Z)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6222668
(5S)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1285351
(4E,5S)-4-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98353848

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 132968548) is 4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is Cc1n[nH]c(C)c1C(O)=C1C(=O)C(=O)N(Cc2cccnc2)C1c1cccnc1.
What is the InChIKey of 4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is MCBWCKLHDOQXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-12-16(13(2)25-24-12)19(27)17-18(15-6-4-8-23-10-15)26(21(29)20(17)28)11-14-5-3-7-22-9-14/h3-10,18,27H,11H2,1-2H3,(H,24,25).
What are the key properties of 4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 389.42 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 132968548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).