4-[(4E)-4-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

C21H16BrN3O5 — CID 19655728

IUPAC4-[(4E)-4-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOc1cc(/C=C2/C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)cc(Br)c1OCC#N
InChIInChI=1S/C21H16BrN3O5/c1-12-16(9-13-10-17(22)19(30-8-7-23)18(11-13)29-2)20(26)25(24-12)15-5-3-14(4-6-15)21(27)28/h3-6,9-11H,8H2,1-2H3,(H,27,28)/b16-9+
InChIKeyITXWBHQVMAIYGS-CXUHLZMHSA-N
MW470.28 g/mol
LogP3.86
Rot. Bonds6

About 4-[(4E)-4-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

4-[(4E)-4-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 19655728) has the molecular formula C21H16BrN3O5 and a molecular weight of 470.28 g/mol. Its IUPAC name is 4-[(4E)-4-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4E)-4-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID19655728
Molecular FormulaC21H16BrN3O5
Molecular Weight470.28 g/mol
Exact Mass469.03
IUPAC Name4-[(4E)-4-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOc1cc(/C=C2/C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)cc(Br)c1OCC#N
InChIInChI=1S/C21H16BrN3O5/c1-12-16(9-13-10-17(22)19(30-8-7-23)18(11-13)29-2)20(26)25(24-12)15-5-3-14(4-6-15)21(27)28/h3-6,9-11H,8H2,1-2H3,(H,27,28)/b16-9+
InChIKeyITXWBHQVMAIYGS-CXUHLZMHSA-N
XLogP3.86
TPSA112.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.28
LogP ≤ 53.86
H-Bond Donors ≤ 51
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'}

Analyze 4-[(4E)-4-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 19578230
(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 99889666
3-[(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 19655784
4-[(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5337120
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]-5-methyl-2-phenylpyrazol-3-one
CID 1047386
4-[(4E)-4-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 6489128
4-[(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 135481584
4-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonic acid
CID 2921494
4-[4-[[3-iodo-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 4174750
4-[4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1023058
2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
CID 1104307

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[(4E)-4-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 19655728) is 4-[(4E)-4-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4E)-4-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[(4E)-4-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is COc1cc(/C=C2/C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)cc(Br)c1OCC#N.
What is the InChIKey of 4-[(4E)-4-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is ITXWBHQVMAIYGS-CXUHLZMHSA-N. The full InChI is InChI=1S/C21H16BrN3O5/c1-12-16(9-13-10-17(22)19(30-8-7-23)18(11-13)29-2)20(26)25(24-12)15-5-3-14(4-6-15)21(27)28/h3-6,9-11H,8H2,1-2H3,(H,27,28)/b16-9+.
What are the key properties of 4-[(4E)-4-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
4-[(4E)-4-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 470.28 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 19655728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).