ethyl 3,5-dimethyl-1-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]pyrazole-4-carboxylate

C22H24N4O5S — CID 2741910

IUPACethyl 3,5-dimethyl-1-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(NC(=O)NS(=O)(=O)c3ccc(C)cc3)cc2)c1C
InChIInChI=1S/C22H24N4O5S/c1-5-31-21(27)20-15(3)24-26(16(20)4)18-10-8-17(9-11-18)23-22(28)25-32(29,30)19-12-6-14(2)7-13-19/h6-13H,5H2,1-4H3,(H2,23,25,28)
InChIKeyROXQFHUNXBVZRT-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.48
Rot. Bonds6

About ethyl 3,5-dimethyl-1-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]pyrazole-4-carboxylate

ethyl 3,5-dimethyl-1-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]pyrazole-4-carboxylate (PubChem CID 2741910) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-1-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-1-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]pyrazole-4-carboxylate
PubChem CID2741910
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Nameethyl 3,5-dimethyl-1-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(NC(=O)NS(=O)(=O)c3ccc(C)cc3)cc2)c1C
InChIInChI=1S/C22H24N4O5S/c1-5-31-21(27)20-15(3)24-26(16(20)4)18-10-8-17(9-11-18)23-22(28)25-32(29,30)19-12-6-14(2)7-13-19/h6-13H,5H2,1-4H3,(H2,23,25,28)
InChIKeyROXQFHUNXBVZRT-UHFFFAOYSA-N
XLogP3.48
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3,5-dimethyl-1-(4-sulfamoylphenyl)-1H-pyrazole-4-carboxylate
CID 23646850
[2-Oxo-2-(3-sulfamoylanilino)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4969335
ethyl 5-(benzylamino)-3-methyl-1-[(4-methylphenyl)sulfonyl]-1H-pyrazole-4-carboxylate
CID 986233
[2-Oxo-2-(3-sulfamoylanilino)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 3306887
[2-Oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 4844327
[3-(Dimethylsulfamoyl)phenyl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2493647
Ethyl 3,5-dimethyl-1-[4-[(4-methylthiadiazole-5-carbonyl)amino]phenyl]pyrazole-4-carboxylate
CID 2740655
(3,5-Dimethyl-1-phenylpyrazol-4-yl)methyl 4-(dimethylsulfamoyl)benzoate
CID 4963611
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 16255186
Ethyl 1-[4-[(4-methylphenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2808381
ethyl 5-[({2-[4-(aminosulfonyl)phenyl]ethyl}amino)methyl]-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate
CID 29087794
Ethyl 1-(3-fluorophenyl)-5-[[(4-sulfamoylphenyl)methylamino]methyl]pyrazole-4-carboxylate
CID 42380864

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-1-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-1-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]pyrazole-4-carboxylate (CID 2741910) is ethyl 3,5-dimethyl-1-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-1-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-1-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]pyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2ccc(NC(=O)NS(=O)(=O)c3ccc(C)cc3)cc2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-1-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]pyrazole-4-carboxylate?
The InChIKey is ROXQFHUNXBVZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-5-31-21(27)20-15(3)24-26(16(20)4)18-10-8-17(9-11-18)23-22(28)25-32(29,30)19-12-6-14(2)7-13-19/h6-13H,5H2,1-4H3,(H2,23,25,28).
What are the key properties of ethyl 3,5-dimethyl-1-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]pyrazole-4-carboxylate?
ethyl 3,5-dimethyl-1-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]pyrazole-4-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-1-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 2741910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).