4-[(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

C20H17BrN2O5 — CID 5337120

IUPAC4-[(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOc1cc(Br)c(/C=C2/C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)cc1OC
InChIInChI=1S/C20H17BrN2O5/c1-11-15(8-13-9-17(27-2)18(28-3)10-16(13)21)19(24)23(22-11)14-6-4-12(5-7-14)20(25)26/h4-10H,1-3H3,(H,25,26)/b15-8+
InChIKeyACJIQPSAJKVWPB-OVCLIPMQSA-N
MW445.27 g/mol
LogP3.97
Rot. Bonds5

About 4-[(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

4-[(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 5337120) has the molecular formula C20H17BrN2O5 and a molecular weight of 445.27 g/mol. Its IUPAC name is 4-[(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID5337120
Molecular FormulaC20H17BrN2O5
Molecular Weight445.27 g/mol
Exact Mass444.03
IUPAC Name4-[(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOc1cc(Br)c(/C=C2/C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)cc1OC
InChIInChI=1S/C20H17BrN2O5/c1-11-15(8-13-9-17(27-2)18(28-3)10-16(13)21)19(24)23(22-11)14-6-4-12(5-7-14)20(25)26/h4-10H,1-3H3,(H,25,26)/b15-8+
InChIKeyACJIQPSAJKVWPB-OVCLIPMQSA-N
XLogP3.97
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1023058
4-[4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1371947
(4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1323050
4-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135446807
4-[(4E)-4-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 6489128
4-[(4Z)-4-[(2,3-dibromo-4,5-diethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 19655947
(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126037604
4-[(4E)-4-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 19655728
3-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5346699
(4E)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
CID 135567967
4-[(2,3-dibromo-4,5-dimethoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1221892
4-[(5-bromo-2-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1366980

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 5337120) is 4-[(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is COc1cc(Br)c(/C=C2/C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)cc1OC.
What is the InChIKey of 4-[(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is ACJIQPSAJKVWPB-OVCLIPMQSA-N. The full InChI is InChI=1S/C20H17BrN2O5/c1-11-15(8-13-9-17(27-2)18(28-3)10-16(13)21)19(24)23(22-11)14-6-4-12(5-7-14)20(25)26/h4-10H,1-3H3,(H,25,26)/b15-8+.
What are the key properties of 4-[(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
4-[(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 445.27 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 5337120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).