3-(4-benzylidene-5-oxopyrazolidin-3-ylidene)-1-ethylquinoline-2,4-dione

C21H17N3O3 — CID 1270494

IUPAC3-(4-benzylidene-5-oxopyrazolidin-3-ylidene)-1-ethylquinoline-2,4-dione
SMILESCCN1C(=O)C(=c2[nH][nH]c(=O)c2=Cc2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C21H17N3O3/c1-2-24-16-11-7-6-10-14(16)19(25)17(21(24)27)18-15(20(26)23-22-18)12-13-8-4-3-5-9-13/h3-12,22H,2H2,1H3,(H,23,26)
InChIKeyXVKGLSXPAJBSOC-UHFFFAOYSA-N
MW359.38 g/mol
LogP0.93
Rot. Bonds2

About 3-(4-benzylidene-5-oxopyrazolidin-3-ylidene)-1-ethylquinoline-2,4-dione

3-(4-benzylidene-5-oxopyrazolidin-3-ylidene)-1-ethylquinoline-2,4-dione (PubChem CID 1270494) has the molecular formula C21H17N3O3 and a molecular weight of 359.38 g/mol. Its IUPAC name is 3-(4-benzylidene-5-oxopyrazolidin-3-ylidene)-1-ethylquinoline-2,4-dione.

Molecular Properties

Compound Name3-(4-benzylidene-5-oxopyrazolidin-3-ylidene)-1-ethylquinoline-2,4-dione
PubChem CID1270494
Molecular FormulaC21H17N3O3
Molecular Weight359.38 g/mol
Exact Mass359.13
IUPAC Name3-(4-benzylidene-5-oxopyrazolidin-3-ylidene)-1-ethylquinoline-2,4-dione
SMILESCCN1C(=O)C(=c2[nH][nH]c(=O)c2=Cc2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C21H17N3O3/c1-2-24-16-11-7-6-10-14(16)19(25)17(21(24)27)18-15(20(26)23-22-18)12-13-8-4-3-5-9-13/h3-12,22H,2H2,1H3,(H,23,26)
InChIKeyXVKGLSXPAJBSOC-UHFFFAOYSA-N
XLogP0.93
TPSA86.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylidene-5-oxopyrazolidin-3-ylidene)-1-ethylquinoline-2,4-dione?
The IUPAC name of 3-(4-benzylidene-5-oxopyrazolidin-3-ylidene)-1-ethylquinoline-2,4-dione (CID 1270494) is 3-(4-benzylidene-5-oxopyrazolidin-3-ylidene)-1-ethylquinoline-2,4-dione.
What is the SMILES notation for 3-(4-benzylidene-5-oxopyrazolidin-3-ylidene)-1-ethylquinoline-2,4-dione?
The canonical SMILES for 3-(4-benzylidene-5-oxopyrazolidin-3-ylidene)-1-ethylquinoline-2,4-dione is CCN1C(=O)C(=c2[nH][nH]c(=O)c2=Cc2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of 3-(4-benzylidene-5-oxopyrazolidin-3-ylidene)-1-ethylquinoline-2,4-dione?
The InChIKey is XVKGLSXPAJBSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-2-24-16-11-7-6-10-14(16)19(25)17(21(24)27)18-15(20(26)23-22-18)12-13-8-4-3-5-9-13/h3-12,22H,2H2,1H3,(H,23,26).
What are the key properties of 3-(4-benzylidene-5-oxopyrazolidin-3-ylidene)-1-ethylquinoline-2,4-dione?
3-(4-benzylidene-5-oxopyrazolidin-3-ylidene)-1-ethylquinoline-2,4-dione has a molecular weight of 359.38 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylidene-5-oxopyrazolidin-3-ylidene)-1-ethylquinoline-2,4-dione is sourced from PubChem (CID 1270494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).