[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

C20H21N3O4S — CID 8560814

IUPAC[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESCOCCNC(=O)[C@@H](C)OC(=O)c1cc(-c2cccs2)nn1-c1ccccc1
InChIInChI=1S/C20H21N3O4S/c1-14(19(24)21-10-11-26-2)27-20(25)17-13-16(18-9-6-12-28-18)22-23(17)15-7-4-3-5-8-15/h3-9,12-14H,10-11H2,1-2H3,(H,21,24)/t14-/m1/s1
InChIKeyWBPXUXXDIYFPSC-CQSZACIVSA-N
MW399.47 g/mol
LogP2.91
Rot. Bonds8

About [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (PubChem CID 8560814) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
PubChem CID8560814
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESCOCCNC(=O)[C@@H](C)OC(=O)c1cc(-c2cccs2)nn1-c1ccccc1
InChIInChI=1S/C20H21N3O4S/c1-14(19(24)21-10-11-26-2)27-20(25)17-13-16(18-9-6-12-28-18)22-23(17)15-7-4-3-5-8-15/h3-9,12-14H,10-11H2,1-2H3,(H,21,24)/t14-/m1/s1
InChIKeyWBPXUXXDIYFPSC-CQSZACIVSA-N
XLogP2.91
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-oxo-1-(propylamino)propan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 8560871
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 8560848
3-oxobutan-2-yl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503779
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7214597
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
CID 8998852
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503764
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7214595
[(1S)-1-cyanoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7214590
1-phenyl-N-[(2S)-4-phenylbutan-2-yl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 7249590
[2-oxo-2-(propan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 2680887
[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7221854
N-(2,2-diethoxyethyl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 4787832

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The IUPAC name of [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (CID 8560814) is [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The canonical SMILES for [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is COCCNC(=O)[C@@H](C)OC(=O)c1cc(-c2cccs2)nn1-c1ccccc1.
What is the InChIKey of [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The InChIKey is WBPXUXXDIYFPSC-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-14(19(24)21-10-11-26-2)27-20(25)17-13-16(18-9-6-12-28-18)22-23(17)15-7-4-3-5-8-15/h3-9,12-14H,10-11H2,1-2H3,(H,21,24)/t14-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 8560814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).