methyl 4-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate

C23H19BrN2O5 — CID 19578230

IUPACmethyl 4-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
SMILESC#CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccc(C(=O)OC)cc3)N=C2C)cc1OC
InChIInChI=1S/C23H19BrN2O5/c1-5-10-31-21-19(24)12-15(13-20(21)29-3)11-18-14(2)25-26(22(18)27)17-8-6-16(7-9-17)23(28)30-4/h1,6-9,11-13H,10H2,2-4H3/b18-11+
InChIKeyFFLOXFDWOADHFX-WOJGMQOQSA-N
MW483.32 g/mol
LogP4.06
Rot. Bonds6

About methyl 4-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate

methyl 4-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate (PubChem CID 19578230) has the molecular formula C23H19BrN2O5 and a molecular weight of 483.32 g/mol. Its IUPAC name is methyl 4-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
PubChem CID19578230
Molecular FormulaC23H19BrN2O5
Molecular Weight483.32 g/mol
Exact Mass482.05
IUPAC Namemethyl 4-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
SMILESC#CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccc(C(=O)OC)cc3)N=C2C)cc1OC
InChIInChI=1S/C23H19BrN2O5/c1-5-10-31-21-19(24)12-15(13-20(21)29-3)11-18-14(2)25-26(22(18)27)17-8-6-16(7-9-17)23(28)30-4/h1,6-9,11-13H,10H2,2-4H3/b18-11+
InChIKeyFFLOXFDWOADHFX-WOJGMQOQSA-N
XLogP4.06
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.32
LogP ≤ 54.06
H-Bond Donors ≤ 50
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 99889666
4-[(4E)-4-[[3-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 19655728
methyl 3-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate
CID 19655860
3-[(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 19655784
4-[(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 5346783
2-[2-bromo-6-ethoxy-4-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 19655759
3-[(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7462130
methyl 4-[[2-methoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate
CID 143349084
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1047386
5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 19578233
ethyl 4-[4-[[4-[2-(benzylamino)-2-oxoethoxy]-3-bromo-5-methoxyphenyl]methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate
CID 71834115
4-[(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 135481584

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The IUPAC name of methyl 4-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate (CID 19578230) is methyl 4-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate is C#CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccc(C(=O)OC)cc3)N=C2C)cc1OC.
What is the InChIKey of methyl 4-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The InChIKey is FFLOXFDWOADHFX-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H19BrN2O5/c1-5-10-31-21-19(24)12-15(13-20(21)29-3)11-18-14(2)25-26(22(18)27)17-8-6-16(7-9-17)23(28)30-4/h1,6-9,11-13H,10H2,2-4H3/b18-11+.
What are the key properties of methyl 4-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
methyl 4-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate has a molecular weight of 483.32 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate is sourced from PubChem (CID 19578230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).