4-[(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid

C18H15BrN2O6S — CID 135481584

IUPAC4-[(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
SMILESCOc1cc(/C=C2\C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C)cc(Br)c1O
InChIInChI=1S/C18H15BrN2O6S/c1-10-14(7-11-8-15(19)17(22)16(9-11)27-2)18(23)21(20-10)12-3-5-13(6-4-12)28(24,25)26/h3-9,22H,1-2H3,(H,24,25,26)/b14-7-
InChIKeyUGBTVECEZMILAV-AUWJEWJLSA-N
MW467.30 g/mol
LogP3.22
Rot. Bonds4

About 4-[(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid

4-[(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid (PubChem CID 135481584) has the molecular formula C18H15BrN2O6S and a molecular weight of 467.30 g/mol. Its IUPAC name is 4-[(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
PubChem CID135481584
Molecular FormulaC18H15BrN2O6S
Molecular Weight467.30 g/mol
Exact Mass465.98
IUPAC Name4-[(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
SMILESCOc1cc(/C=C2\C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C)cc(Br)c1O
InChIInChI=1S/C18H15BrN2O6S/c1-10-14(7-11-8-15(19)17(22)16(9-11)27-2)18(23)21(20-10)12-3-5-13(6-4-12)28(24,25)26/h3-9,22H,1-2H3,(H,24,25,26)/b14-7-
InChIKeyUGBTVECEZMILAV-AUWJEWJLSA-N
XLogP3.22
TPSA116.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.30
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1047386
4-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonic acid
CID 2921494
(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one
CID 135444157
4-[(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 1364534
4-[(4Z)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 135500273
4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 135440744
[4-[(4E)-4-[[4-[3-[2,6-dimethoxy-4-[(E)-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]propoxy]-3,5-dimethoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl] sulfite
CID 59894735
(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(2H-tetrazol-5-yl)pyrazol-3-one
CID 135643159
4-[(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 5346783
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-one
CID 4683333
(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 135400272
4-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 6438091

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid?
The IUPAC name of 4-[(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid (CID 135481584) is 4-[(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid?
The canonical SMILES for 4-[(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid is COc1cc(/C=C2\C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C)cc(Br)c1O.
What is the InChIKey of 4-[(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid?
The InChIKey is UGBTVECEZMILAV-AUWJEWJLSA-N. The full InChI is InChI=1S/C18H15BrN2O6S/c1-10-14(7-11-8-15(19)17(22)16(9-11)27-2)18(23)21(20-10)12-3-5-13(6-4-12)28(24,25)26/h3-9,22H,1-2H3,(H,24,25,26)/b14-7-.
What are the key properties of 4-[(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid?
4-[(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid has a molecular weight of 467.30 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid is sourced from PubChem (CID 135481584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).