[3-(dimethylsulfamoyl)phenyl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C21H23N3O4S — CID 2493647

IUPAC[3-(dimethylsulfamoyl)phenyl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)OCc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C21H23N3O4S/c1-15-20(16(2)24(22-15)18-10-6-5-7-11-18)21(25)28-14-17-9-8-12-19(13-17)29(26,27)23(3)4/h5-13H,14H2,1-4H3
InChIKeyGRXPDQSVKCWPJB-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.10
Rot. Bonds6

About [3-(dimethylsulfamoyl)phenyl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

[3-(dimethylsulfamoyl)phenyl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 2493647) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is [3-(dimethylsulfamoyl)phenyl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[3-(dimethylsulfamoyl)phenyl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID2493647
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name[3-(dimethylsulfamoyl)phenyl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)OCc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C21H23N3O4S/c1-15-20(16(2)24(22-15)18-10-6-5-7-11-18)21(25)28-14-17-9-8-12-19(13-17)29(26,27)23(3)4/h5-13H,14H2,1-4H3
InChIKeyGRXPDQSVKCWPJB-UHFFFAOYSA-N
XLogP3.10
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.10
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 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 2493647) is [3-(dimethylsulfamoyl)phenyl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [3-(dimethylsulfamoyl)phenyl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [3-(dimethylsulfamoyl)phenyl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is Cc1nn(-c2ccccc2)c(C)c1C(=O)OCc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of [3-(dimethylsulfamoyl)phenyl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is GRXPDQSVKCWPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-15-20(16(2)24(22-15)18-10-6-5-7-11-18)21(25)28-14-17-9-8-12-19(13-17)29(26,27)23(3)4/h5-13H,14H2,1-4H3.
What are the key properties of [3-(dimethylsulfamoyl)phenyl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[3-(dimethylsulfamoyl)phenyl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylsulfamoyl)phenyl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2493647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).