[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

C25H21N3O5S — CID 16503764

IUPAC[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESCC(OC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H21N3O5S/c1-16(24(29)26-14-17-9-10-21-22(12-17)32-15-31-21)33-25(30)20-13-19(23-8-5-11-34-23)27-28(20)18-6-3-2-4-7-18/h2-13,16H,14-15H2,1H3,(H,26,29)
InChIKeyCSOASHNZUWXQIF-UHFFFAOYSA-N
MW475.53 g/mol
LogP4.19
Rot. Bonds7

About [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (PubChem CID 16503764) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
PubChem CID16503764
Molecular FormulaC25H21N3O5S
Molecular Weight475.53 g/mol
Exact Mass475.12
IUPAC Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESCC(OC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H21N3O5S/c1-16(24(29)26-14-17-9-10-21-22(12-17)32-15-31-21)33-25(30)20-13-19(23-8-5-11-34-23)27-28(20)18-6-3-2-4-7-18/h2-13,16H,14-15H2,1H3,(H,26,29)
InChIKeyCSOASHNZUWXQIF-UHFFFAOYSA-N
XLogP4.19
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7214597
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2667626
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 46671003
(2S)-2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 51583835
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate
CID 7435832
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 8523677
[(1S)-1-cyanoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7214590
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2598468
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7214595
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 16539376

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (CID 16503764) is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is CC(OC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The InChIKey is CSOASHNZUWXQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5S/c1-16(24(29)26-14-17-9-10-21-22(12-17)32-15-31-21)33-25(30)20-13-19(23-8-5-11-34-23)27-28(20)18-6-3-2-4-7-18/h2-13,16H,14-15H2,1H3,(H,26,29).
What are the key properties of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate has a molecular weight of 475.53 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 16503764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).