ethyl 1-[3-[[2-chloro-5-(methylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate

C20H19ClN4O5S — CID 55711477

IUPACethyl 1-[3-[[2-chloro-5-(methylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)c3cc(S(=O)(=O)NC)ccc3Cl)c2)n1
InChIInChI=1S/C20H19ClN4O5S/c1-3-30-20(27)18-9-10-25(24-18)14-6-4-5-13(11-14)23-19(26)16-12-15(7-8-17(16)21)31(28,29)22-2/h4-12,22H,3H2,1-2H3,(H,23,26)
InChIKeyRDVSXSLOEPKSCV-UHFFFAOYSA-N
MW462.92 g/mol
LogP2.86
Rot. Bonds7

About ethyl 1-[3-[[2-chloro-5-(methylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate

ethyl 1-[3-[[2-chloro-5-(methylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate (PubChem CID 55711477) has the molecular formula C20H19ClN4O5S and a molecular weight of 462.92 g/mol. Its IUPAC name is ethyl 1-[3-[[2-chloro-5-(methylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[2-chloro-5-(methylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate
PubChem CID55711477
Molecular FormulaC20H19ClN4O5S
Molecular Weight462.92 g/mol
Exact Mass462.08
IUPAC Nameethyl 1-[3-[[2-chloro-5-(methylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)c3cc(S(=O)(=O)NC)ccc3Cl)c2)n1
InChIInChI=1S/C20H19ClN4O5S/c1-3-30-20(27)18-9-10-25(24-18)14-6-4-5-13(11-14)23-19(26)16-12-15(7-8-17(16)21)31(28,29)22-2/h4-12,22H,3H2,1-2H3,(H,23,26)
InChIKeyRDVSXSLOEPKSCV-UHFFFAOYSA-N
XLogP2.86
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.92
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 55711478
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CID 55766173
2-chloro-N-(3-chlorophenyl)-5-(methylsulfamoyl)benzamide
CID 9412137
ethyl 1-[3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]phenyl]pyrazole-3-carboxylate
CID 55688624
ethyl 1-[3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]pyrazole-3-carboxylate
CID 39015339
ethyl 1-[3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate
CID 55711421
ethyl 1-[3-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate
CID 55963220
ethyl 1-[3-[(4-morpholin-4-ylsulfonylpiperazine-1-carbonyl)amino]phenyl]pyrazole-3-carboxylate
CID 55742652
ethyl 1-[3-[[2-[benzoyl(methyl)amino]acetyl]amino]phenyl]pyrazole-3-carboxylate
CID 55688446
ethyl 1-[3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate
CID 55873971
1-[3-[(2-chlorobenzoyl)amino]phenyl]pyrazole-3-carboxylic acid
CID 75417973
ethyl 1-[3-[(4-fluorophenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate
CID 55742788

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[2-chloro-5-(methylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[3-[[2-chloro-5-(methylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate (CID 55711477) is ethyl 1-[3-[[2-chloro-5-(methylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[2-chloro-5-(methylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[[2-chloro-5-(methylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2cccc(NC(=O)c3cc(S(=O)(=O)NC)ccc3Cl)c2)n1.
What is the InChIKey of ethyl 1-[3-[[2-chloro-5-(methylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate?
The InChIKey is RDVSXSLOEPKSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O5S/c1-3-30-20(27)18-9-10-25(24-18)14-6-4-5-13(11-14)23-19(26)16-12-15(7-8-17(16)21)31(28,29)22-2/h4-12,22H,3H2,1-2H3,(H,23,26).
What are the key properties of ethyl 1-[3-[[2-chloro-5-(methylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate?
ethyl 1-[3-[[2-chloro-5-(methylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate has a molecular weight of 462.92 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[2-chloro-5-(methylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 55711477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).