ethyl 5-[(2-iodophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate

C12H12IN3O4S — CID 60712737

IUPACethyl 5-[(2-iodophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)Nc1ccccc1I
InChIInChI=1S/C12H12IN3O4S/c1-2-20-12(17)8-7-14-15-11(8)21(18,19)16-10-6-4-3-5-9(10)13/h3-7,16H,2H2,1H3,(H,14,15)
InChIKeyWRVPBTKWHPZBEH-UHFFFAOYSA-N
MW421.22 g/mol
LogP1.99
Rot. Bonds5

About ethyl 5-[(2-iodophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate

ethyl 5-[(2-iodophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate (PubChem CID 60712737) has the molecular formula C12H12IN3O4S and a molecular weight of 421.22 g/mol. Its IUPAC name is ethyl 5-[(2-iodophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-iodophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate
PubChem CID60712737
Molecular FormulaC12H12IN3O4S
Molecular Weight421.22 g/mol
Exact Mass420.96
IUPAC Nameethyl 5-[(2-iodophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)Nc1ccccc1I
InChIInChI=1S/C12H12IN3O4S/c1-2-20-12(17)8-7-14-15-11(8)21(18,19)16-10-6-4-3-5-9(10)13/h3-7,16H,2H2,1H3,(H,14,15)
InChIKeyWRVPBTKWHPZBEH-UHFFFAOYSA-N
XLogP1.99
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.22
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(2-propan-2-ylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylate
CID 46510750
ethyl 5-(5,6,7,8-tetrahydronaphthalen-1-ylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 27651904
ethyl 5-[(2-chloro-4-methylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylate
CID 27372846
ethyl 5-[(6-fluoro-3-pyridinyl)sulfamoyl]-1H-pyrazole-4-carboxylate
CID 103775663
ethyl 5-[[3-(methylcarbamoyl)phenyl]sulfamoyl]-1H-pyrazole-4-carboxylate
CID 46514340
ethyl 5-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]-1H-pyrazole-4-carboxylate
CID 80708490
ethyl 5-(1,3-thiazol-2-ylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 60713527
ethyl 5-(cyclopropylmethylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 60727337
ethyl 5-(butan-2-ylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 60712845
ethyl 5-(2-methylbutan-2-ylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 60713518
ethyl 5-[(2-amino-2-oxoethoxy)sulfamoyl]-1H-pyrazole-4-carboxylate
CID 112672393
ethyl 5-(prop-2-ynylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 60713581

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-iodophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2-iodophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate (CID 60712737) is ethyl 5-[(2-iodophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2-iodophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2-iodophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1S(=O)(=O)Nc1ccccc1I.
What is the InChIKey of ethyl 5-[(2-iodophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate?
The InChIKey is WRVPBTKWHPZBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O4S/c1-2-20-12(17)8-7-14-15-11(8)21(18,19)16-10-6-4-3-5-9(10)13/h3-7,16H,2H2,1H3,(H,14,15).
What are the key properties of ethyl 5-[(2-iodophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate?
ethyl 5-[(2-iodophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate has a molecular weight of 421.22 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-iodophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 60712737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).