3-oxobutan-2-yl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

C18H16N2O3S — CID 16503779

IUPAC3-oxobutan-2-yl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESCC(=O)C(C)OC(=O)c1cc(-c2cccs2)nn1-c1ccccc1
InChIInChI=1S/C18H16N2O3S/c1-12(21)13(2)23-18(22)16-11-15(17-9-6-10-24-17)19-20(16)14-7-4-3-5-8-14/h3-11,13H,1-2H3
InChIKeyRYZDDLGWHHTOBI-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.74
Rot. Bonds5

About 3-oxobutan-2-yl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

3-oxobutan-2-yl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (PubChem CID 16503779) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-oxobutan-2-yl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Name3-oxobutan-2-yl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
PubChem CID16503779
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name3-oxobutan-2-yl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESCC(=O)C(C)OC(=O)c1cc(-c2cccs2)nn1-c1ccccc1
InChIInChI=1S/C18H16N2O3S/c1-12(21)13(2)23-18(22)16-11-15(17-9-6-10-24-17)19-20(16)14-7-4-3-5-8-14/h3-11,13H,1-2H3
InChIKeyRYZDDLGWHHTOBI-UHFFFAOYSA-N
XLogP3.74
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-1-cyanoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7214590
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 8560871
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7214597
[(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-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7214595
[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7221854
[2-oxo-2-(propan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 2680887
(3,3-dimethyl-2-oxobutyl) 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7221865
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503764
[2-oxo-2-(pentan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503750
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 26384005

Frequently Asked Questions

What is the IUPAC name of 3-oxobutan-2-yl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The IUPAC name of 3-oxobutan-2-yl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (CID 16503779) is 3-oxobutan-2-yl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for 3-oxobutan-2-yl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The canonical SMILES for 3-oxobutan-2-yl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is CC(=O)C(C)OC(=O)c1cc(-c2cccs2)nn1-c1ccccc1.
What is the InChIKey of 3-oxobutan-2-yl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The InChIKey is RYZDDLGWHHTOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-12(21)13(2)23-18(22)16-11-15(17-9-6-10-24-17)19-20(16)14-7-4-3-5-8-14/h3-11,13H,1-2H3.
What are the key properties of 3-oxobutan-2-yl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
3-oxobutan-2-yl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate has a molecular weight of 340.40 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutan-2-yl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 16503779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).