[2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate

C22H20N6O4S — CID 23943605

IUPAC[2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
SMILESCSc1nnc(C)n1-c1ccc(C(=O)OCC(=O)Nc2cc(=O)n(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C22H20N6O4S/c1-14-24-25-22(33-2)27(14)16-10-8-15(9-11-16)21(31)32-13-19(29)23-18-12-20(30)28(26-18)17-6-4-3-5-7-17/h3-12,26H,13H2,1-2H3,(H,23,29)
InChIKeyXDZJPAMLCIBPQG-UHFFFAOYSA-N
MW464.51 g/mol
LogP2.57
Rot. Bonds7

About [2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate

[2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate (PubChem CID 23943605) has the molecular formula C22H20N6O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is [2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
PubChem CID23943605
Molecular FormulaC22H20N6O4S
Molecular Weight464.51 g/mol
Exact Mass464.13
IUPAC Name[2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
SMILESCSc1nnc(C)n1-c1ccc(C(=O)OCC(=O)Nc2cc(=O)n(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C22H20N6O4S/c1-14-24-25-22(33-2)27(14)16-10-8-15(9-11-16)21(31)32-13-19(29)23-18-12-20(30)28(26-18)17-6-4-3-5-7-17/h3-12,26H,13H2,1-2H3,(H,23,29)
InChIKeyXDZJPAMLCIBPQG-UHFFFAOYSA-N
XLogP2.57
TPSA123.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

[2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-aminobenzoate
CID 23831459
[2-(cyclopentylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23802801
[2-(cycloheptylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23859958
(2-carbazol-9-yl-2-oxoethyl) 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23773661
[2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 25038462
[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23831438
[2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23859917
[1-(2-carbamoylanilino)-1-oxopropan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23831780
[1-(2-methylanilino)-1-oxobutan-2-yl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23888267
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 43026666
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 2570978
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 788503

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
The IUPAC name of [2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate (CID 23943605) is [2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate.
What is the SMILES notation for [2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
The canonical SMILES for [2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate is CSc1nnc(C)n1-c1ccc(C(=O)OCC(=O)Nc2cc(=O)n(-c3ccccc3)[nH]2)cc1.
What is the InChIKey of [2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
The InChIKey is XDZJPAMLCIBPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4S/c1-14-24-25-22(33-2)27(14)16-10-8-15(9-11-16)21(31)32-13-19(29)23-18-12-20(30)28(26-18)17-6-4-3-5-7-17/h3-12,26H,13H2,1-2H3,(H,23,29).
What are the key properties of [2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
[2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate has a molecular weight of 464.51 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate is sourced from PubChem (CID 23943605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).