[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate

C21H21ClN4O5S — CID 4844327

IUPAC[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H21ClN4O5S/c1-14-19(20(22)26(25-14)16-5-3-2-4-6-16)21(28)31-13-18(27)24-12-11-15-7-9-17(10-8-15)32(23,29)30/h2-10H,11-13H2,1H3,(H,24,27)(H2,23,29,30)
InChIKeyZZLCFTCGJVJWDT-UHFFFAOYSA-N
MW476.94 g/mol
LogP2.00
Rot. Bonds8

About [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate

[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate (PubChem CID 4844327) has the molecular formula C21H21ClN4O5S and a molecular weight of 476.94 g/mol. Its IUPAC name is [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
PubChem CID4844327
Molecular FormulaC21H21ClN4O5S
Molecular Weight476.94 g/mol
Exact Mass476.09
IUPAC Name[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H21ClN4O5S/c1-14-19(20(22)26(25-14)16-5-3-2-4-6-16)21(28)31-13-18(27)24-12-11-15-7-9-17(10-8-15)32(23,29)30/h2-10H,11-13H2,1H3,(H,24,27)(H2,23,29,30)
InChIKeyZZLCFTCGJVJWDT-UHFFFAOYSA-N
XLogP2.00
TPSA133.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate (CID 4844327) is [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate is Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is ZZLCFTCGJVJWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O5S/c1-14-19(20(22)26(25-14)16-5-3-2-4-6-16)21(28)31-13-18(27)24-12-11-15-7-9-17(10-8-15)32(23,29)30/h2-10H,11-13H2,1H3,(H,24,27)(H2,23,29,30).
What are the key properties of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 476.94 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 4844327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).