ethyl 5-(1-benzofuran-2-yl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate

C20H17N3O5S — CID 162668100

IUPACethyl 5-(1-benzofuran-2-yl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cc3ccccc3o2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C20H17N3O5S/c1-2-27-20(24)16-12-17(19-11-13-5-3-4-6-18(13)28-19)23(22-16)14-7-9-15(10-8-14)29(21,25)26/h3-12H,2H2,1H3,(H2,21,25,26)
InChIKeyPZMQFQYKABULDU-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.11
Rot. Bonds5

About ethyl 5-(1-benzofuran-2-yl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate

ethyl 5-(1-benzofuran-2-yl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate (PubChem CID 162668100) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is ethyl 5-(1-benzofuran-2-yl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-benzofuran-2-yl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
PubChem CID162668100
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Nameethyl 5-(1-benzofuran-2-yl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cc3ccccc3o2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C20H17N3O5S/c1-2-27-20(24)16-12-17(19-11-13-5-3-4-6-18(13)28-19)23(22-16)14-7-9-15(10-8-14)29(21,25)26/h3-12H,2H2,1H3,(H2,21,25,26)
InChIKeyPZMQFQYKABULDU-UHFFFAOYSA-N
XLogP3.11
TPSA117.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-benzofuran-2-yl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(1-benzofuran-2-yl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate (CID 162668100) is ethyl 5-(1-benzofuran-2-yl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(1-benzofuran-2-yl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(1-benzofuran-2-yl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cc3ccccc3o2)n(-c2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of ethyl 5-(1-benzofuran-2-yl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate?
The InChIKey is PZMQFQYKABULDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-2-27-20(24)16-12-17(19-11-13-5-3-4-6-18(13)28-19)23(22-16)14-7-9-15(10-8-14)29(21,25)26/h3-12H,2H2,1H3,(H2,21,25,26).
What are the key properties of ethyl 5-(1-benzofuran-2-yl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate?
ethyl 5-(1-benzofuran-2-yl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate has a molecular weight of 411.44 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-benzofuran-2-yl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 162668100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).