ethyl 1-[3-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate

C22H20N4O5S — CID 55711478

IUPACethyl 1-[3-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)Nc2cccc(-n3ccc(C(=O)OCC)n3)c2)c1
InChIInChI=1S/C22H20N4O5S/c1-3-12-23-32(29,30)19-10-5-7-16(14-19)21(27)24-17-8-6-9-18(15-17)26-13-11-20(25-26)22(28)31-4-2/h1,5-11,13-15,23H,4,12H2,2H3,(H,24,27)
InChIKeyAVEBTQZOLQKNRC-UHFFFAOYSA-N
MW452.49 g/mol
LogP2.21
Rot. Bonds8

About ethyl 1-[3-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate

ethyl 1-[3-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate (PubChem CID 55711478) has the molecular formula C22H20N4O5S and a molecular weight of 452.49 g/mol. Its IUPAC name is ethyl 1-[3-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate
PubChem CID55711478
Molecular FormulaC22H20N4O5S
Molecular Weight452.49 g/mol
Exact Mass452.12
IUPAC Nameethyl 1-[3-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)Nc2cccc(-n3ccc(C(=O)OCC)n3)c2)c1
InChIInChI=1S/C22H20N4O5S/c1-3-12-23-32(29,30)19-10-5-7-16(14-19)21(27)24-17-8-6-9-18(15-17)26-13-11-20(25-26)22(28)31-4-2/h1,5-11,13-15,23H,4,12H2,2H3,(H,24,27)
InChIKeyAVEBTQZOLQKNRC-UHFFFAOYSA-N
XLogP2.21
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]phenyl]pyrazole-3-carboxylate
CID 55688624
3-(prop-2-ynylsulfamoyl)-N-(3-pyrrolidin-1-ylphenyl)benzamide
CID 55813841
ethyl 1-[3-[[2-chloro-5-(methylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate
CID 55711477
N-phenyl-3-(prop-2-ynylsulfamoyl)benzamide
CID 46664277
N-ethyl-3-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]benzamide
CID 46524259
ethyl 1-[3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]pyrazole-3-carboxylate
CID 39015339
methyl N-[4-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]carbamate
CID 55855583
N-(3-chloro-4-methylphenyl)-3-(prop-2-ynylsulfamoyl)benzamide
CID 27005856
ethyl 1-[3-[[2-[benzoyl(methyl)amino]acetyl]amino]phenyl]pyrazole-3-carboxylate
CID 55688446
ethyl 1-[3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate
CID 55711421
N-(4-fluorophenyl)-3-(prop-2-ynylsulfamoyl)benzamide
CID 27006401
ethyl 1-[3-[(1-methyl-2-oxoquinoline-4-carbonyl)amino]phenyl]pyrazole-3-carboxylate
CID 55766173

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[3-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate (CID 55711478) is ethyl 1-[3-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate is C#CCNS(=O)(=O)c1cccc(C(=O)Nc2cccc(-n3ccc(C(=O)OCC)n3)c2)c1.
What is the InChIKey of ethyl 1-[3-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate?
The InChIKey is AVEBTQZOLQKNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5S/c1-3-12-23-32(29,30)19-10-5-7-16(14-19)21(27)24-17-8-6-9-18(15-17)26-13-11-20(25-26)22(28)31-4-2/h1,5-11,13-15,23H,4,12H2,2H3,(H,24,27).
What are the key properties of ethyl 1-[3-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate?
ethyl 1-[3-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate has a molecular weight of 452.49 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[3-(prop-2-ynylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 55711478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).