[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate

C24H24N4O3S — CID 42985212

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESN#CC1(NC(=O)COC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)CCCCC1
InChIInChI=1S/C24H24N4O3S/c25-17-24(11-5-2-6-12-24)26-21(29)16-31-23(30)19-15-28(14-18-8-3-1-4-9-18)27-22(19)20-10-7-13-32-20/h1,3-4,7-10,13,15H,2,5-6,11-12,14,16H2,(H,26,29)
InChIKeyXPCMWJHKCWASNN-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.16
Rot. Bonds7

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate (PubChem CID 42985212) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate
PubChem CID42985212
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESN#CC1(NC(=O)COC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)CCCCC1
InChIInChI=1S/C24H24N4O3S/c25-17-24(11-5-2-6-12-24)26-21(29)16-31-23(30)19-15-28(14-18-8-3-1-4-9-18)27-22(19)20-10-7-13-32-20/h1,3-4,7-10,13,15H,2,5-6,11-12,14,16H2,(H,26,29)
InChIKeyXPCMWJHKCWASNN-UHFFFAOYSA-N
XLogP4.16
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate with MolForge

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Related Compounds

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 42983382
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 7471564
1-benzyl-N-propan-2-yl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 42282124
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7865547
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate
CID 7476853
(5-methyl-1,2-oxazol-3-yl)methyl 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 8955741
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7377287
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 7829617
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783889
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505736
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 42983383
N'-(1-benzyl-3-thiophen-2-ylpyrazole-4-carbonyl)pyridine-2-carbohydrazide
CID 9033256

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate (CID 42985212) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate is N#CC1(NC(=O)COC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The InChIKey is XPCMWJHKCWASNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c25-17-24(11-5-2-6-12-24)26-21(29)16-31-23(30)19-15-28(14-18-8-3-1-4-9-18)27-22(19)20-10-7-13-32-20/h1,3-4,7-10,13,15H,2,5-6,11-12,14,16H2,(H,26,29).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate has a molecular weight of 448.55 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 42985212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).