4-[(4Z)-4-[(2,3-dibromo-4,5-diethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

C22H20Br2N2O5 — CID 19655947

About 4-[(4Z)-4-[(2,3-dibromo-4,5-diethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

4-[(4Z)-4-[(2,3-dibromo-4,5-diethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 19655947) has the molecular formula C22H20Br2N2O5 and a molecular weight of 552.22 g/mol. Its IUPAC name is 4-[(4Z)-4-[(2,3-dibromo-4,5-diethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(4Z)-4-[(2,3-dibromo-4,5-diethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
• PubChem CID: 19655947
• Molecular Formula: C22H20Br2N2O5
• Molecular Weight: 552.22 g/mol
• Exact Mass: 549.97
• IUPAC Name: 4-[(4Z)-4-[(2,3-dibromo-4,5-diethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
• SMILES: CCOc1cc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)c(Br)c(Br)c1OCC
• InChI: InChI=1S/C22H20Br2N2O5/c1-4-30-17-11-14(18(23)19(24)20(17)31-5-2)10-16-12(3)25-26(21(16)27)15-8-6-13(7-9-15)22(28)29/h6-11H,4-5H2,1-3H3,(H,28,29)/b16-10-
• InChIKey: MYEMJTLJXLYYHF-YBEGLDIGSA-N
• XLogP: 5.51
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.22
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[(2,3-dibromo-4,5-diethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?

The IUPAC name of 4-[(4Z)-4-[(2,3-dibromo-4,5-diethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 19655947) is 4-[(4Z)-4-[(2,3-dibromo-4,5-diethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

What is the SMILES notation for 4-[(4Z)-4-[(2,3-dibromo-4,5-diethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?

The canonical SMILES for 4-[(4Z)-4-[(2,3-dibromo-4,5-diethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is CCOc1cc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)c(Br)c(Br)c1OCC.

What is the InChIKey of 4-[(4Z)-4-[(2,3-dibromo-4,5-diethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?

The InChIKey is MYEMJTLJXLYYHF-YBEGLDIGSA-N. The full InChI is InChI=1S/C22H20Br2N2O5/c1-4-30-17-11-14(18(23)19(24)20(17)31-5-2)10-16-12(3)25-26(21(16)27)15-8-6-13(7-9-15)22(28)29/h6-11H,4-5H2,1-3H3,(H,28,29)/b16-10-.

What are the key properties of 4-[(4Z)-4-[(2,3-dibromo-4,5-diethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?

4-[(4Z)-4-[(2,3-dibromo-4,5-diethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 552.22 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4Z)-4-[(2,3-dibromo-4,5-diethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 19655947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).