(4Z)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one

C18H15BrN2O3 — CID 2164972

IUPAC(4Z)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
SMILESC=c1[nH]n(-c2ccccc2)c(=O)/c1=C\c1cc(OC)c(O)cc1Br
InChIInChI=1S/C18H15BrN2O3/c1-11-14(8-12-9-17(24-2)16(22)10-15(12)19)18(23)21(20-11)13-6-4-3-5-7-13/h3-10,20,22H,1H2,2H3/b14-8-
InChIKeyWKGMQCOTRKRLKO-ZSOIEALJSA-N
MW387.23 g/mol
LogP1.88
Rot. Bonds3

About (4Z)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one

(4Z)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one (PubChem CID 2164972) has the molecular formula C18H15BrN2O3 and a molecular weight of 387.23 g/mol. Its IUPAC name is (4Z)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one.

Molecular Properties

Compound Name(4Z)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
PubChem CID2164972
Molecular FormulaC18H15BrN2O3
Molecular Weight387.23 g/mol
Exact Mass386.03
IUPAC Name(4Z)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
SMILESC=c1[nH]n(-c2ccccc2)c(=O)/c1=C\c1cc(OC)c(O)cc1Br
InChIInChI=1S/C18H15BrN2O3/c1-11-14(8-12-9-17(24-2)16(22)10-15(12)19)18(23)21(20-11)13-6-4-3-5-7-13/h3-10,20,22H,1H2,2H3/b14-8-
InChIKeyWKGMQCOTRKRLKO-ZSOIEALJSA-N
XLogP1.88
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 2184287
5-[4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]-2-chlorobenzoate
CID 5059059
2-methoxy-5-[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate
CID 2180854
(4E)-2-(3-bromophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one
CID 2058463
3-[(4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2265081
2-[2-[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl]acetate
CID 2341150
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 91505289
(4E)-2-(3,4-dimethylphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one
CID 2262584
3-[4-[(4-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 3531655
4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2273161
4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(3,5-dichlorophenyl)-5-propan-2-ylidenepyrazolidin-3-one
CID 90709907
(4Z)-4-[(2-hydroxyanilino)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 2253149

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one?
The IUPAC name of (4Z)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one (CID 2164972) is (4Z)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one.
What is the SMILES notation for (4Z)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one?
The canonical SMILES for (4Z)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one is C=c1[nH]n(-c2ccccc2)c(=O)/c1=C\c1cc(OC)c(O)cc1Br.
What is the InChIKey of (4Z)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one?
The InChIKey is WKGMQCOTRKRLKO-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H15BrN2O3/c1-11-14(8-12-9-17(24-2)16(22)10-15(12)19)18(23)21(20-11)13-6-4-3-5-7-13/h3-10,20,22H,1H2,2H3/b14-8-.
What are the key properties of (4Z)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one?
(4Z)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one has a molecular weight of 387.23 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one is sourced from PubChem (CID 2164972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).