4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dichlorophenyl)-5-propan-2-ylidenepyrazolidin-3-one

C21H19BrCl2N2O3 — CID 90709907

IUPAC4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dichlorophenyl)-5-propan-2-ylidenepyrazolidin-3-one
SMILESCOc1cc(Br)c(C=c2c(=C(C)C)[nH]n(-c3cc(Cl)cc(Cl)c3)c2=O)cc1OC
InChIInChI=1S/C21H19BrCl2N2O3/c1-11(2)20-16(5-12-6-18(28-3)19(29-4)10-17(12)22)21(27)26(25-20)15-8-13(23)7-14(24)9-15/h5-10,25H,1-4H3
InChIKeyWQBADRKCADRLIT-UHFFFAOYSA-N
MW498.20 g/mol
LogP4.27
Rot. Bonds4

About 4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dichlorophenyl)-5-propan-2-ylidenepyrazolidin-3-one

4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dichlorophenyl)-5-propan-2-ylidenepyrazolidin-3-one (PubChem CID 90709907) has the molecular formula C21H19BrCl2N2O3 and a molecular weight of 498.20 g/mol. Its IUPAC name is 4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dichlorophenyl)-5-propan-2-ylidenepyrazolidin-3-one.

Molecular Properties

Compound Name4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dichlorophenyl)-5-propan-2-ylidenepyrazolidin-3-one
PubChem CID90709907
Molecular FormulaC21H19BrCl2N2O3
Molecular Weight498.20 g/mol
Exact Mass496.00
IUPAC Name4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dichlorophenyl)-5-propan-2-ylidenepyrazolidin-3-one
SMILESCOc1cc(Br)c(C=c2c(=C(C)C)[nH]n(-c3cc(Cl)cc(Cl)c3)c2=O)cc1OC
InChIInChI=1S/C21H19BrCl2N2O3/c1-11(2)20-16(5-12-6-18(28-3)19(29-4)10-17(12)22)21(27)26(25-20)15-8-13(23)7-14(24)9-15/h5-10,25H,1-4H3
InChIKeyWQBADRKCADRLIT-UHFFFAOYSA-N
XLogP4.27
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.20
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]-2-chlorobenzoate
CID 5059059
(4Z)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 2164972
(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1291818
2-[5-bromo-4-[[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 2902248
4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)pyrazolidine-3,5-dione
CID 3915489
(4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 2184287
3-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 4815875
(5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126214742
(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 124646332
2-[5-bromo-4-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1231686
(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126176026
[5-bromo-2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] acetate
CID 1220912

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dichlorophenyl)-5-propan-2-ylidenepyrazolidin-3-one?
The IUPAC name of 4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dichlorophenyl)-5-propan-2-ylidenepyrazolidin-3-one (CID 90709907) is 4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dichlorophenyl)-5-propan-2-ylidenepyrazolidin-3-one.
What is the SMILES notation for 4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dichlorophenyl)-5-propan-2-ylidenepyrazolidin-3-one?
The canonical SMILES for 4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dichlorophenyl)-5-propan-2-ylidenepyrazolidin-3-one is COc1cc(Br)c(C=c2c(=C(C)C)[nH]n(-c3cc(Cl)cc(Cl)c3)c2=O)cc1OC.
What is the InChIKey of 4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dichlorophenyl)-5-propan-2-ylidenepyrazolidin-3-one?
The InChIKey is WQBADRKCADRLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrCl2N2O3/c1-11(2)20-16(5-12-6-18(28-3)19(29-4)10-17(12)22)21(27)26(25-20)15-8-13(23)7-14(24)9-15/h5-10,25H,1-4H3.
What are the key properties of 4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dichlorophenyl)-5-propan-2-ylidenepyrazolidin-3-one?
4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dichlorophenyl)-5-propan-2-ylidenepyrazolidin-3-one has a molecular weight of 498.20 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dichlorophenyl)-5-propan-2-ylidenepyrazolidin-3-one is sourced from PubChem (CID 90709907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).