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

C18H16IN3O4S — CID 53320110

IUPACethyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(I)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C18H16IN3O4S/c1-2-26-18(23)16-11-17(12-3-5-13(19)6-4-12)22(21-16)14-7-9-15(10-8-14)27(20,24)25/h3-11H,2H2,1H3,(H2,20,24,25)
InChIKeyKWODIPMMQSPOJE-UHFFFAOYSA-N
MW497.31 g/mol
LogP2.97
Rot. Bonds5

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

ethyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate (PubChem CID 53320110) has the molecular formula C18H16IN3O4S and a molecular weight of 497.31 g/mol. Its IUPAC name is ethyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
PubChem CID53320110
Molecular FormulaC18H16IN3O4S
Molecular Weight497.31 g/mol
Exact Mass496.99
IUPAC Nameethyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(I)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C18H16IN3O4S/c1-2-26-18(23)16-11-17(12-3-5-13(19)6-4-12)22(21-16)14-7-9-15(10-8-14)27(20,24)25/h3-11H,2H2,1H3,(H2,20,24,25)
InChIKeyKWODIPMMQSPOJE-UHFFFAOYSA-N
XLogP2.97
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.31
LogP ≤ 52.97
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 ethyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate (CID 53320110) is ethyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(I)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of ethyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate?
The InChIKey is KWODIPMMQSPOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16IN3O4S/c1-2-26-18(23)16-11-17(12-3-5-13(19)6-4-12)22(21-16)14-7-9-15(10-8-14)27(20,24)25/h3-11H,2H2,1H3,(H2,20,24,25).
What are the key properties of ethyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate?
ethyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate has a molecular weight of 497.31 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-iodophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 53320110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).