[(2S)-1-oxo-1-(propylamino)propan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

C20H21N3O3S — CID 8560871

IUPAC[(2S)-1-oxo-1-(propylamino)propan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESCCCNC(=O)[C@H](C)OC(=O)c1cc(-c2cccs2)nn1-c1ccccc1
InChIInChI=1S/C20H21N3O3S/c1-3-11-21-19(24)14(2)26-20(25)17-13-16(18-10-7-12-27-18)22-23(17)15-8-5-4-6-9-15/h4-10,12-14H,3,11H2,1-2H3,(H,21,24)/t14-/m0/s1
InChIKeyRRVWQIULOFXRQY-AWEZNQCLSA-N
MW383.47 g/mol
LogP3.67
Rot. Bonds7

About [(2S)-1-oxo-1-(propylamino)propan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

[(2S)-1-oxo-1-(propylamino)propan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (PubChem CID 8560871) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(propylamino)propan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(propylamino)propan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
PubChem CID8560871
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name[(2S)-1-oxo-1-(propylamino)propan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESCCCNC(=O)[C@H](C)OC(=O)c1cc(-c2cccs2)nn1-c1ccccc1
InChIInChI=1S/C20H21N3O3S/c1-3-11-21-19(24)14(2)26-20(25)17-13-16(18-10-7-12-27-18)22-23(17)15-8-5-4-6-9-15/h4-10,12-14H,3,11H2,1-2H3,(H,21,24)/t14-/m0/s1
InChIKeyRRVWQIULOFXRQY-AWEZNQCLSA-N
XLogP3.67
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 8560814
[(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
[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
[2-oxo-2-(pentan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503750
[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
1-phenyl-N-[(2S)-4-phenylbutan-2-yl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 7249590

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(propylamino)propan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(propylamino)propan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (CID 8560871) is [(2S)-1-oxo-1-(propylamino)propan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(propylamino)propan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(propylamino)propan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is CCCNC(=O)[C@H](C)OC(=O)c1cc(-c2cccs2)nn1-c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-(propylamino)propan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The InChIKey is RRVWQIULOFXRQY-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-3-11-21-19(24)14(2)26-20(25)17-13-16(18-10-7-12-27-18)22-23(17)15-8-5-4-6-9-15/h4-10,12-14H,3,11H2,1-2H3,(H,21,24)/t14-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(propylamino)propan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(propylamino)propan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 8560871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).