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

C24H20N4O4S — CID 42983382

IUPAC[2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESO=C(COC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1)NNC(=O)c1ccccc1
InChIInChI=1S/C24H20N4O4S/c29-21(25-26-23(30)18-10-5-2-6-11-18)16-32-24(31)19-15-28(14-17-8-3-1-4-9-17)27-22(19)20-12-7-13-33-20/h1-13,15H,14,16H2,(H,25,29)(H,26,30)
InChIKeyLIGVGIFVMPXSCZ-UHFFFAOYSA-N
MW460.52 g/mol
LogP3.28
Rot. Bonds7

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

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate (PubChem CID 42983382) has the molecular formula C24H20N4O4S and a molecular weight of 460.52 g/mol. Its IUPAC name is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate
PubChem CID42983382
Molecular FormulaC24H20N4O4S
Molecular Weight460.52 g/mol
Exact Mass460.12
IUPAC Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESO=C(COC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1)NNC(=O)c1ccccc1
InChIInChI=1S/C24H20N4O4S/c29-21(25-26-23(30)18-10-5-2-6-11-18)16-32-24(31)19-15-28(14-17-8-3-1-4-9-17)27-22(19)20-12-7-13-33-20/h1-13,15H,14,16H2,(H,25,29)(H,26,30)
InChIKeyLIGVGIFVMPXSCZ-UHFFFAOYSA-N
XLogP3.28
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 42985212
N'-(1-benzyl-3-thiophen-2-ylpyrazole-4-carbonyl)pyridine-2-carbohydrazide
CID 9033256
1-benzyl-N-propan-2-yl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 42282124
1-benzyl-N'-(2-methylfuran-3-carbonyl)-3-thiophen-2-ylpyrazole-4-carbohydrazide
CID 9326455
(5-methyl-1,2-oxazol-3-yl)methyl 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 8955741
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 42983383
1-benzyl-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
CID 9360117
1-benzyl-N-[(2S)-1-methoxypropan-2-yl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 42282130
1-benzyl-N-[(4-methoxyphenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 9208106
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 7829617
1-benzyl-N-[2-(dimethylamino)-2-oxoethyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 9480877
N-(3-anilinopropyl)-1-benzyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 56586324

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate (CID 42983382) is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate is O=C(COC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1)NNC(=O)c1ccccc1.
What is the InChIKey of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The InChIKey is LIGVGIFVMPXSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4S/c29-21(25-26-23(30)18-10-5-2-6-11-18)16-32-24(31)19-15-28(14-17-8-3-1-4-9-17)27-22(19)20-12-7-13-33-20/h1-13,15H,14,16H2,(H,25,29)(H,26,30).
What are the key properties of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate?
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate has a molecular weight of 460.52 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-benzyl-3-thiophen-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 42983382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).