[3-(dimethylsulfamoyl)phenyl]methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate

C23H21N3O4S2 — CID 2438260

IUPAC[3-(dimethylsulfamoyl)phenyl]methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESCN(C)S(=O)(=O)c1cccc(COC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)c1
InChIInChI=1S/C23H21N3O4S2/c1-25(2)32(28,29)19-11-6-8-17(14-19)16-30-23(27)20-15-26(18-9-4-3-5-10-18)24-22(20)21-12-7-13-31-21/h3-15H,16H2,1-2H3
InChIKeyRKOZQSBXWZGGEC-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.21
Rot. Bonds7

About [3-(dimethylsulfamoyl)phenyl]methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate

[3-(dimethylsulfamoyl)phenyl]methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate (PubChem CID 2438260) has the molecular formula C23H21N3O4S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is [3-(dimethylsulfamoyl)phenyl]methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[3-(dimethylsulfamoyl)phenyl]methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
PubChem CID2438260
Molecular FormulaC23H21N3O4S2
Molecular Weight467.57 g/mol
Exact Mass467.10
IUPAC Name[3-(dimethylsulfamoyl)phenyl]methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESCN(C)S(=O)(=O)c1cccc(COC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)c1
InChIInChI=1S/C23H21N3O4S2/c1-25(2)32(28,29)19-11-6-8-17(14-19)16-30-23(27)20-15-26(18-9-4-3-5-10-18)24-22(20)21-12-7-13-31-21/h3-15H,16H2,1-2H3
InChIKeyRKOZQSBXWZGGEC-UHFFFAOYSA-N
XLogP4.21
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate (CID 2438260) is [3-(dimethylsulfamoyl)phenyl]methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for [3-(dimethylsulfamoyl)phenyl]methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The canonical SMILES for [3-(dimethylsulfamoyl)phenyl]methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate is CN(C)S(=O)(=O)c1cccc(COC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)c1.
What is the InChIKey of [3-(dimethylsulfamoyl)phenyl]methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The InChIKey is RKOZQSBXWZGGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S2/c1-25(2)32(28,29)19-11-6-8-17(14-19)16-30-23(27)20-15-26(18-9-4-3-5-10-18)24-22(20)21-12-7-13-31-21/h3-15H,16H2,1-2H3.
What are the key properties of [3-(dimethylsulfamoyl)phenyl]methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
[3-(dimethylsulfamoyl)phenyl]methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylsulfamoyl)phenyl]methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 2438260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).