methyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate

C17H14IN3O4S — CID 53319031

IUPACmethyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(I)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C17H14IN3O4S/c1-25-17(22)15-10-16(11-2-4-12(18)5-3-11)21(20-15)13-6-8-14(9-7-13)26(19,23)24/h2-10H,1H3,(H2,19,23,24)
InChIKeyQWETXVDAMAIHOT-UHFFFAOYSA-N
MW483.29 g/mol
LogP2.58
Rot. Bonds4

About methyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate

methyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate (PubChem CID 53319031) has the molecular formula C17H14IN3O4S and a molecular weight of 483.29 g/mol. Its IUPAC name is methyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
PubChem CID53319031
Molecular FormulaC17H14IN3O4S
Molecular Weight483.29 g/mol
Exact Mass482.97
IUPAC Namemethyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(I)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C17H14IN3O4S/c1-25-17(22)15-10-16(11-2-4-12(18)5-3-11)21(20-15)13-6-8-14(9-7-13)26(19,23)24/h2-10H,1H3,(H2,19,23,24)
InChIKeyQWETXVDAMAIHOT-UHFFFAOYSA-N
XLogP2.58
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate (CID 53319031) is methyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate is COC(=O)c1cc(-c2ccc(I)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of methyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate?
The InChIKey is QWETXVDAMAIHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14IN3O4S/c1-25-17(22)15-10-16(11-2-4-12(18)5-3-11)21(20-15)13-6-8-14(9-7-13)26(19,23)24/h2-10H,1H3,(H2,19,23,24).
What are the key properties of methyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate?
methyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate has a molecular weight of 483.29 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 53319031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).