5-[4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]-2-chlorobenzoate

C20H15BrClN2O5- — CID 5059059

IUPAC5-[4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]-2-chlorobenzoate
SMILESC=c1[nH]n(-c2ccc(Cl)c(C(=O)[O-])c2)c(=O)c1=Cc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C20H16BrClN2O5/c1-10-13(6-11-7-17(28-2)18(29-3)9-15(11)21)19(25)24(23-10)12-4-5-16(22)14(8-12)20(26)27/h4-9,23H,1H2,2-3H3,(H,26,27)/p-1
InChIKeyOVLSVBJLKUNZNO-UHFFFAOYSA-M
MW478.71 g/mol
LogP1.20
Rot. Bonds5

About 5-[4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]-2-chlorobenzoate

5-[4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]-2-chlorobenzoate (PubChem CID 5059059) has the molecular formula C20H15BrClN2O5- and a molecular weight of 478.71 g/mol. Its IUPAC name is 5-[4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]-2-chlorobenzoate.

Molecular Properties

Compound Name5-[4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]-2-chlorobenzoate
PubChem CID5059059
Molecular FormulaC20H15BrClN2O5-
Molecular Weight478.71 g/mol
Exact Mass476.99
IUPAC Name5-[4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]-2-chlorobenzoate
SMILESC=c1[nH]n(-c2ccc(Cl)c(C(=O)[O-])c2)c(=O)c1=Cc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C20H16BrClN2O5/c1-10-13(6-11-7-17(28-2)18(29-3)9-15(11)21)19(25)24(23-10)12-4-5-16(22)14(8-12)20(26)27/h4-9,23H,1H2,2-3H3,(H,26,27)/p-1
InChIKeyOVLSVBJLKUNZNO-UHFFFAOYSA-M
XLogP1.20
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.71
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4Z)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 2164972
2-chloro-5-[4-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 5059058
[4-[(Z)-[1-(3,4-dichlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 2255763
(4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 2184287
4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dichlorophenyl)-5-propan-2-ylidenepyrazolidin-3-one
CID 90709907
(4E)-2-(3-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one
CID 2058463
4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2273161
3-[(4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2265081
(4E)-2-(3,4-dimethylphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one
CID 2262584
3-[(4E)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
CID 2165681
4-[(4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
CID 2173818
4-[(4E)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide
CID 2264911

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]-2-chlorobenzoate?
The IUPAC name of 5-[4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]-2-chlorobenzoate (CID 5059059) is 5-[4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]-2-chlorobenzoate.
What is the SMILES notation for 5-[4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]-2-chlorobenzoate?
The canonical SMILES for 5-[4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]-2-chlorobenzoate is C=c1[nH]n(-c2ccc(Cl)c(C(=O)[O-])c2)c(=O)c1=Cc1cc(OC)c(OC)cc1Br.
What is the InChIKey of 5-[4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]-2-chlorobenzoate?
The InChIKey is OVLSVBJLKUNZNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16BrClN2O5/c1-10-13(6-11-7-17(28-2)18(29-3)9-15(11)21)19(25)24(23-10)12-4-5-16(22)14(8-12)20(26)27/h4-9,23H,1H2,2-3H3,(H,26,27)/p-1.
What are the key properties of 5-[4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]-2-chlorobenzoate?
5-[4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]-2-chlorobenzoate has a molecular weight of 478.71 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]-2-chlorobenzoate is sourced from PubChem (CID 5059059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).