(1,3-diphenylpyrazol-4-yl)methyl 3-(dimethylsulfamoyl)benzoate

C25H23N3O4S — CID 2093367

IUPAC(1,3-diphenylpyrazol-4-yl)methyl 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCc2cn(-c3ccccc3)nc2-c2ccccc2)c1
InChIInChI=1S/C25H23N3O4S/c1-27(2)33(30,31)23-15-9-12-20(16-23)25(29)32-18-21-17-28(22-13-7-4-8-14-22)26-24(21)19-10-5-3-6-11-19/h3-17H,18H2,1-2H3
InChIKeyKTXDDYIYVSNNCR-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.15
Rot. Bonds7

About (1,3-diphenylpyrazol-4-yl)methyl 3-(dimethylsulfamoyl)benzoate

(1,3-diphenylpyrazol-4-yl)methyl 3-(dimethylsulfamoyl)benzoate (PubChem CID 2093367) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is (1,3-diphenylpyrazol-4-yl)methyl 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(1,3-diphenylpyrazol-4-yl)methyl 3-(dimethylsulfamoyl)benzoate
PubChem CID2093367
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name(1,3-diphenylpyrazol-4-yl)methyl 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCc2cn(-c3ccccc3)nc2-c2ccccc2)c1
InChIInChI=1S/C25H23N3O4S/c1-27(2)33(30,31)23-15-9-12-20(16-23)25(29)32-18-21-17-28(22-13-7-4-8-14-22)26-24(21)19-10-5-3-6-11-19/h3-17H,18H2,1-2H3
InChIKeyKTXDDYIYVSNNCR-UHFFFAOYSA-N
XLogP4.15
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 4-(dimethylsulfamoyl)benzoate
CID 2093777
(1,3-diphenylpyrazol-4-yl)methyl naphthalene-2-carboxylate
CID 7697736
(1,3-diphenylpyrazol-4-yl)methyl 4-tert-butylbenzoate
CID 2119337
(1,3-diphenylpyrazol-4-yl)methyl 2-(methanesulfonamido)benzoate
CID 27270686
(1,3-diphenylpyrazol-4-yl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55392353
(1,3-diphenylpyrazol-4-yl)methyl 2-methoxyacetate
CID 7700000
4-[(1,3-diphenylpyrazol-4-yl)methyl-methylsulfamoyl]benzamide
CID 46644099
benzyl 3-(diethylsulfamoyl)benzoate
CID 7970190
N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(methoxymethyl)benzamide
CID 24548704
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(dimethylsulfamoyl)benzoate
CID 27876160
(E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide
CID 2000944
(2-methylphenyl)methyl 3-(diethylsulfamoyl)benzoate
CID 7970187

Frequently Asked Questions

What is the IUPAC name of (1,3-diphenylpyrazol-4-yl)methyl 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of (1,3-diphenylpyrazol-4-yl)methyl 3-(dimethylsulfamoyl)benzoate (CID 2093367) is (1,3-diphenylpyrazol-4-yl)methyl 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for (1,3-diphenylpyrazol-4-yl)methyl 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for (1,3-diphenylpyrazol-4-yl)methyl 3-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1cccc(C(=O)OCc2cn(-c3ccccc3)nc2-c2ccccc2)c1.
What is the InChIKey of (1,3-diphenylpyrazol-4-yl)methyl 3-(dimethylsulfamoyl)benzoate?
The InChIKey is KTXDDYIYVSNNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-27(2)33(30,31)23-15-9-12-20(16-23)25(29)32-18-21-17-28(22-13-7-4-8-14-22)26-24(21)19-10-5-3-6-11-19/h3-17H,18H2,1-2H3.
What are the key properties of (1,3-diphenylpyrazol-4-yl)methyl 3-(dimethylsulfamoyl)benzoate?
(1,3-diphenylpyrazol-4-yl)methyl 3-(dimethylsulfamoyl)benzoate has a molecular weight of 461.54 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diphenylpyrazol-4-yl)methyl 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2093367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).