[2-(3-methylsulfanylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate

C25H21N3O3S — CID 16503209

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
SMILESCSc1cccc(NC(=O)COC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)c1
InChIInChI=1S/C25H21N3O3S/c1-32-21-14-8-11-19(15-21)26-24(29)17-31-25(30)23-16-22(18-9-4-2-5-10-18)27-28(23)20-12-6-3-7-13-20/h2-16H,17H2,1H3,(H,26,29)
InChIKeyYYTJVKIVGWSCDJ-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.06
Rot. Bonds7

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate (PubChem CID 16503209) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
PubChem CID16503209
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
SMILESCSc1cccc(NC(=O)COC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)c1
InChIInChI=1S/C25H21N3O3S/c1-32-21-14-8-11-19(15-21)26-24(29)17-31-25(30)23-16-22(18-9-4-2-5-10-18)27-28(23)20-12-6-3-7-13-20/h2-16H,17H2,1H3,(H,26,29)
InChIKeyYYTJVKIVGWSCDJ-UHFFFAOYSA-N
XLogP5.06
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-cyanoanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 16503199
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 3925529
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2491309
methyl 3-(4-methylsulfanylphenyl)-1-phenylpyrazole-5-carboxylate
CID 11163130
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 16503198
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 2684879
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 7211160
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2484559
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865594
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate
CID 2684929
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-phenoxybenzoate
CID 16521998
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18084982

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate (CID 16503209) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate is CSc1cccc(NC(=O)COC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The InChIKey is YYTJVKIVGWSCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-32-21-14-8-11-19(15-21)26-24(29)17-31-25(30)23-16-22(18-9-4-2-5-10-18)27-28(23)20-12-6-3-7-13-20/h2-16H,17H2,1H3,(H,26,29).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate has a molecular weight of 443.53 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate is sourced from PubChem (CID 16503209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).