[2-oxo-2-(3-sulfamoylanilino)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate

C21H22N4O5S — CID 3306887

IUPAC[2-oxo-2-(3-sulfamoylanilino)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C21H22N4O5S/c1-14-20(15(2)25(24-14)12-16-7-4-3-5-8-16)21(27)30-13-19(26)23-17-9-6-10-18(11-17)31(22,28)29/h3-11H,12-13H2,1-2H3,(H,23,26)(H2,22,28,29)
InChIKeyCYGRZBZNIICLGK-UHFFFAOYSA-N
MW442.50 g/mol
LogP1.99
Rot. Bonds7

About [2-oxo-2-(3-sulfamoylanilino)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate

[2-oxo-2-(3-sulfamoylanilino)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 3306887) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is [2-oxo-2-(3-sulfamoylanilino)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-sulfamoylanilino)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
PubChem CID3306887
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name[2-oxo-2-(3-sulfamoylanilino)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C21H22N4O5S/c1-14-20(15(2)25(24-14)12-16-7-4-3-5-8-16)21(27)30-13-19(26)23-17-9-6-10-18(11-17)31(22,28)29/h3-11H,12-13H2,1-2H3,(H,23,26)(H2,22,28,29)
InChIKeyCYGRZBZNIICLGK-UHFFFAOYSA-N
XLogP1.99
TPSA133.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 35986859
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2616698
1-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-3,5-dimethylpyrazole-4-carboxamide
CID 9207961
[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 42981399
[2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690785
1-benzyl-N-[3-(carbamoylamino)phenyl]-3,5-dimethylpyrazole-4-carboxamide
CID 55539291
[2-(4-cyanoanilino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8575890
1-benzyl-N-[3-[(2-methoxyphenyl)sulfamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxamide
CID 4878197
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 35986875
[2-(2-fluoroanilino)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690816
[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 31400167
(2-benzamido-2-oxoethyl) 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690713

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-sulfamoylanilino)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(3-sulfamoylanilino)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate (CID 3306887) is [2-oxo-2-(3-sulfamoylanilino)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-sulfamoylanilino)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(3-sulfamoylanilino)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of [2-oxo-2-(3-sulfamoylanilino)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is CYGRZBZNIICLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-14-20(15(2)25(24-14)12-16-7-4-3-5-8-16)21(27)30-13-19(26)23-17-9-6-10-18(11-17)31(22,28)29/h3-11H,12-13H2,1-2H3,(H,23,26)(H2,22,28,29).
What are the key properties of [2-oxo-2-(3-sulfamoylanilino)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
[2-oxo-2-(3-sulfamoylanilino)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 442.50 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-sulfamoylanilino)ethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 3306887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).