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

C19H17BrN2O3 — CID 2058463

IUPAC(4E)-2-(3-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one
SMILESC=c1[nH]n(-c2cccc(Br)c2)c(=O)/c1=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H17BrN2O3/c1-12-16(9-13-7-8-17(24-2)18(10-13)25-3)19(23)22(21-12)15-6-4-5-14(20)11-15/h4-11,21H,1H2,2-3H3/b16-9+
InChIKeyYWFKBPRXCHVKOC-CXUHLZMHSA-N
MW401.26 g/mol
LogP2.18
Rot. Bonds4

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

(4E)-2-(3-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one (PubChem CID 2058463) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is (4E)-2-(3-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one.

Molecular Properties

Compound Name(4E)-2-(3-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one
PubChem CID2058463
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Name(4E)-2-(3-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one
SMILESC=c1[nH]n(-c2cccc(Br)c2)c(=O)/c1=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H17BrN2O3/c1-12-16(9-13-7-8-17(24-2)18(10-13)25-3)19(23)22(21-12)15-6-4-5-14(20)11-15/h4-11,21H,1H2,2-3H3/b16-9+
InChIKeyYWFKBPRXCHVKOC-CXUHLZMHSA-N
XLogP2.18
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
3-[(4E)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoate
CID 2165681
(4E)-2-(3,4-dimethylphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one
CID 2262584
(4Z)-2-(4-chlorophenyl)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-5-methylidenepyrazolidin-3-one
CID 2293570
4-[(4E)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide
CID 2264911
(4Z)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 2164972
[2-methoxy-4-[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 2272447
3-[4-[(4-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 3531655
3-[(4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2265081
4-[(4E)-3-methylidene-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzenesulfonate
CID 2295756
5-[4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]-2-chlorobenzoate
CID 5059059

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one?
The IUPAC name of (4E)-2-(3-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one (CID 2058463) is (4E)-2-(3-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one.
What is the SMILES notation for (4E)-2-(3-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one?
The canonical SMILES for (4E)-2-(3-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one is C=c1[nH]n(-c2cccc(Br)c2)c(=O)/c1=C/c1ccc(OC)c(OC)c1.
What is the InChIKey of (4E)-2-(3-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one?
The InChIKey is YWFKBPRXCHVKOC-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-12-16(9-13-7-8-17(24-2)18(10-13)25-3)19(23)22(21-12)15-6-4-5-14(20)11-15/h4-11,21H,1H2,2-3H3/b16-9+.
What are the key properties of (4E)-2-(3-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one?
(4E)-2-(3-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one has a molecular weight of 401.26 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one is sourced from PubChem (CID 2058463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).