methyl 4-[[2-methoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate

C27H25N3O7S — CID 143349084

About methyl 4-[[2-methoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate

methyl 4-[[2-methoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate (PubChem CID 143349084) has the molecular formula C27H25N3O7S and a molecular weight of 535.58 g/mol. Its IUPAC name is methyl 4-[[2-methoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-methoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate
• PubChem CID: 143349084
• Molecular Formula: C27H25N3O7S
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.14
• IUPAC Name: methyl 4-[[2-methoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate
• SMILES: COC(=O)c1ccc(COc2ccc(/C=C3\C(=O)N(c4ccc(S(N)(=O)=O)cc4)N=C3C)cc2OC)cc1
• InChI: InChI=1S/C27H25N3O7S/c1-17-23(26(31)30(29-17)21-9-11-22(12-10-21)38(28,33)34)14-19-6-13-24(25(15-19)35-2)37-16-18-4-7-20(8-5-18)27(32)36-3/h4-15H,16H2,1-3H3,(H2,28,33,34)/b23-14-
• InChIKey: HMHCLCOUFFKENO-UCQKPKSFSA-N
• XLogP: 3.51
• TPSA: 137.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 methyl 4-[[2-methoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate?

The IUPAC name of methyl 4-[[2-methoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate (CID 143349084) is methyl 4-[[2-methoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate.

What is the SMILES notation for methyl 4-[[2-methoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate?

The canonical SMILES for methyl 4-[[2-methoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(/C=C3\C(=O)N(c4ccc(S(N)(=O)=O)cc4)N=C3C)cc2OC)cc1.

What is the InChIKey of methyl 4-[[2-methoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate?

The InChIKey is HMHCLCOUFFKENO-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H25N3O7S/c1-17-23(26(31)30(29-17)21-9-11-22(12-10-21)38(28,33)34)14-19-6-13-24(25(15-19)35-2)37-16-18-4-7-20(8-5-18)27(32)36-3/h4-15H,16H2,1-3H3,(H2,28,33,34)/b23-14-.

What are the key properties of methyl 4-[[2-methoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate?

methyl 4-[[2-methoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate has a molecular weight of 535.58 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-methoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 143349084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).