[3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate

C22H25N3O4S — CID 4795516

IUPAC[3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)OCc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C22H25N3O4S/c1-16-21(17(2)25(23-16)14-18-9-6-5-7-10-18)22(26)29-15-19-11-8-12-20(13-19)30(27,28)24(3)4/h5-13H,14-15H2,1-4H3
InChIKeyLMTQXCKNBSLGSG-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.16
Rot. Bonds7

About [3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate

[3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 4795516) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is [3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
PubChem CID4795516
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name[3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)OCc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C22H25N3O4S/c1-16-21(17(2)25(23-16)14-18-9-6-5-7-10-18)22(26)29-15-19-11-8-12-20(13-19)30(27,28)24(3)4/h5-13H,14-15H2,1-4H3
InChIKeyLMTQXCKNBSLGSG-UHFFFAOYSA-N
XLogP3.16
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate (CID 4795516) is [3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of [3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is LMTQXCKNBSLGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-16-21(17(2)25(23-16)14-18-9-6-5-7-10-18)22(26)29-15-19-11-8-12-20(13-19)30(27,28)24(3)4/h5-13H,14-15H2,1-4H3.
What are the key properties of [3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
[3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 427.53 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 4795516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).