[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate

C23H16N4O3S — CID 2484559

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
SMILESN#Cc1ccsc1NC(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C23H16N4O3S/c24-14-17-11-12-31-22(17)25-21(28)15-30-23(29)20-13-19(16-7-3-1-4-8-16)26-27(20)18-9-5-2-6-10-18/h1-13H,15H2,(H,25,28)
InChIKeyRNPQVCWCSGSQPV-UHFFFAOYSA-N
MW428.47 g/mol
LogP4.27
Rot. Bonds6

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate (PubChem CID 2484559) has the molecular formula C23H16N4O3S and a molecular weight of 428.47 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
PubChem CID2484559
Molecular FormulaC23H16N4O3S
Molecular Weight428.47 g/mol
Exact Mass428.09
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
SMILESN#Cc1ccsc1NC(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C23H16N4O3S/c24-14-17-11-12-31-22(17)25-21(28)15-30-23(29)20-13-19(16-7-3-1-4-8-16)26-27(20)18-9-5-2-6-10-18/h1-13H,15H2,(H,25,28)
InChIKeyRNPQVCWCSGSQPV-UHFFFAOYSA-N
XLogP4.27
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3-cyanoanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 16503199
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503741
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2491309
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 3925529
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 16528654
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 8820555
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate
CID 42496019
[2-(3-methylsulfanylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 16503209
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724479
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 16503198
[2-oxo-2-(propan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 2680887
[2-(2-chloroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 18274055

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate (CID 2484559) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate is N#Cc1ccsc1NC(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The InChIKey is RNPQVCWCSGSQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O3S/c24-14-17-11-12-31-22(17)25-21(28)15-30-23(29)20-13-19(16-7-3-1-4-8-16)26-27(20)18-9-5-2-6-10-18/h1-13H,15H2,(H,25,28).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate has a molecular weight of 428.47 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate is sourced from PubChem (CID 2484559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).