4-[(4E)-3-methylidene-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzenesulfonate

C20H19N2O7S- — CID 2295756

IUPAC4-[(4E)-3-methylidene-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzenesulfonate
SMILESC=c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)/c1=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H20N2O7S/c1-12-16(9-13-10-17(27-2)19(29-4)18(11-13)28-3)20(23)22(21-12)14-5-7-15(8-6-14)30(24,25)26/h5-11,21H,1H2,2-4H3,(H,24,25,26)/p-1/b16-9+
InChIKeyLWNPKLRVPFYUCG-CXUHLZMHSA-M
MW431.45 g/mol
LogP0.33
Rot. Bonds6

About 4-[(4E)-3-methylidene-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzenesulfonate

4-[(4E)-3-methylidene-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzenesulfonate (PubChem CID 2295756) has the molecular formula C20H19N2O7S- and a molecular weight of 431.45 g/mol. Its IUPAC name is 4-[(4E)-3-methylidene-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzenesulfonate.

Molecular Properties

Compound Name4-[(4E)-3-methylidene-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzenesulfonate
PubChem CID2295756
Molecular FormulaC20H19N2O7S-
Molecular Weight431.45 g/mol
Exact Mass431.09
IUPAC Name4-[(4E)-3-methylidene-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzenesulfonate
SMILESC=c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)/c1=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H20N2O7S/c1-12-16(9-13-10-17(27-2)19(29-4)18(11-13)28-3)20(23)22(21-12)14-5-7-15(8-6-14)30(24,25)26/h5-11,21H,1H2,2-4H3,(H,24,25,26)/p-1/b16-9+
InChIKeyLWNPKLRVPFYUCG-CXUHLZMHSA-M
XLogP0.33
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide
CID 2295754
(4E)-2-(3,4-dimethylphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one
CID 2262584
4-[(4E)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide
CID 2264911
4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2273161
2-methoxy-5-[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate
CID 2180854
4-[(4E)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide
CID 2264015
(4E)-2-(3-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one
CID 2058463
[2-methoxy-4-[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 2272447
4-[(4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
CID 2173818
(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-5-methylidene-2-(2H-tetrazol-5-yl)pyrazolidin-3-one
CID 123266412
[4-[(Z)-[1-(3,4-dichlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 2255763
(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylidenepyrazolidin-3-one
CID 2286241

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-3-methylidene-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzenesulfonate?
The IUPAC name of 4-[(4E)-3-methylidene-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzenesulfonate (CID 2295756) is 4-[(4E)-3-methylidene-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzenesulfonate.
What is the SMILES notation for 4-[(4E)-3-methylidene-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzenesulfonate?
The canonical SMILES for 4-[(4E)-3-methylidene-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzenesulfonate is C=c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)/c1=C/c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 4-[(4E)-3-methylidene-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzenesulfonate?
The InChIKey is LWNPKLRVPFYUCG-CXUHLZMHSA-M. The full InChI is InChI=1S/C20H20N2O7S/c1-12-16(9-13-10-17(27-2)19(29-4)18(11-13)28-3)20(23)22(21-12)14-5-7-15(8-6-14)30(24,25)26/h5-11,21H,1H2,2-4H3,(H,24,25,26)/p-1/b16-9+.
What are the key properties of 4-[(4E)-3-methylidene-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzenesulfonate?
4-[(4E)-3-methylidene-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzenesulfonate has a molecular weight of 431.45 g/mol, XLogP of 0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-3-methylidene-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzenesulfonate is sourced from PubChem (CID 2295756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).