(4E)-2-(3,4-dimethylphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one

C21H22N2O4 — CID 2262584

IUPAC(4E)-2-(3,4-dimethylphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one
SMILESC=c1[nH]n(-c2ccc(C)c(C)c2)c(=O)/c1=C/c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C21H22N2O4/c1-12-6-7-16(8-13(12)2)23-21(25)17(14(3)22-23)9-15-10-18(26-4)20(24)19(11-15)27-5/h6-11,22,24H,3H2,1-2,4-5H3/b17-9+
InChIKeyOTLKKGPREDSTQZ-RQZCQDPDSA-N
MW366.42 g/mol
LogP1.74
Rot. Bonds4

About (4E)-2-(3,4-dimethylphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one

(4E)-2-(3,4-dimethylphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one (PubChem CID 2262584) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (4E)-2-(3,4-dimethylphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one.

Molecular Properties

Compound Name(4E)-2-(3,4-dimethylphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one
PubChem CID2262584
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(4E)-2-(3,4-dimethylphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one
SMILESC=c1[nH]n(-c2ccc(C)c(C)c2)c(=O)/c1=C/c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C21H22N2O4/c1-12-6-7-16(8-13(12)2)23-21(25)17(14(3)22-23)9-15-10-18(26-4)20(24)19(11-15)27-5/h6-11,22,24H,3H2,1-2,4-5H3/b17-9+
InChIKeyOTLKKGPREDSTQZ-RQZCQDPDSA-N
XLogP1.74
TPSA76.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2273161
2-(3,4-dimethylphenyl)-5-methylidene-4-[(4-nitrophenyl)methylidene]pyrazolidin-3-one
CID 3325750
4-[(4E)-3-methylidene-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzenesulfonate
CID 2295756
(4E)-2-(3-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one
CID 2058463
2-methoxy-5-[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate
CID 2180854
[4-[(Z)-[1-(3,4-dichlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 2255763
(4E)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-methylidene-2-naphthalen-2-ylpyrazolidin-3-one
CID 2297020
(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylidenepyrazolidin-3-one
CID 2286241
2-(3,4-dimethylphenyl)-5-methylidene-4-[(propan-2-ylamino)methylidene]pyrazolidin-3-one
CID 3325747
4-[(4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
CID 2173818
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 91505289
3-[(4E)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
CID 2165681

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3,4-dimethylphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one?
The IUPAC name of (4E)-2-(3,4-dimethylphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one (CID 2262584) is (4E)-2-(3,4-dimethylphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one.
What is the SMILES notation for (4E)-2-(3,4-dimethylphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one?
The canonical SMILES for (4E)-2-(3,4-dimethylphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one is C=c1[nH]n(-c2ccc(C)c(C)c2)c(=O)/c1=C/c1cc(OC)c(O)c(OC)c1.
What is the InChIKey of (4E)-2-(3,4-dimethylphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one?
The InChIKey is OTLKKGPREDSTQZ-RQZCQDPDSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-12-6-7-16(8-13(12)2)23-21(25)17(14(3)22-23)9-15-10-18(26-4)20(24)19(11-15)27-5/h6-11,22,24H,3H2,1-2,4-5H3/b17-9+.
What are the key properties of (4E)-2-(3,4-dimethylphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one?
(4E)-2-(3,4-dimethylphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one has a molecular weight of 366.42 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3,4-dimethylphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one is sourced from PubChem (CID 2262584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).