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

C25H23BrN2O5 — CID 19655860

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

methyl 3-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate (PubChem CID 19655860) has the molecular formula C25H23BrN2O5 and a molecular weight of 511.37 g/mol. Its IUPAC name is methyl 3-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate
• PubChem CID: 19655860
• Molecular Formula: C25H23BrN2O5
• Molecular Weight: 511.37 g/mol
• Exact Mass: 510.08
• IUPAC Name: methyl 3-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate
• SMILES: C#CCOc1c(Br)cc(/C=C2/C(=O)N(c3cccc(C(=O)OC)c3)N=C2CCC)cc1OC
• InChI: InChI=1S/C25H23BrN2O5/c1-5-8-21-19(12-16-13-20(26)23(33-11-6-2)22(14-16)31-3)24(29)28(27-21)18-10-7-9-17(15-18)25(30)32-4/h2,7,9-10,12-15H,5,8,11H2,1,3-4H3/b19-12+
• InChIKey: ZDGKQELUTGZJIR-XDHOZWIPSA-N
• XLogP: 4.84
• TPSA: 77.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.37
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate?

The IUPAC name of methyl 3-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate (CID 19655860) is methyl 3-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate.

What is the SMILES notation for methyl 3-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate?

The canonical SMILES for methyl 3-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate is C#CCOc1c(Br)cc(/C=C2/C(=O)N(c3cccc(C(=O)OC)c3)N=C2CCC)cc1OC.

What is the InChIKey of methyl 3-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate?

The InChIKey is ZDGKQELUTGZJIR-XDHOZWIPSA-N. The full InChI is InChI=1S/C25H23BrN2O5/c1-5-8-21-19(12-16-13-20(26)23(33-11-6-2)22(14-16)31-3)24(29)28(27-21)18-10-7-9-17(15-18)25(30)32-4/h2,7,9-10,12-15H,5,8,11H2,1,3-4H3/b19-12+.

What are the key properties of methyl 3-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate?

methyl 3-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate has a molecular weight of 511.37 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-propylpyrazol-1-yl]benzoate is sourced from PubChem (CID 19655860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).