[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

C22H23N3O3S — CID 26384005

IUPAC[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESC[C@@H]1CCCCN1C(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1
InChIInChI=1S/C22H23N3O3S/c1-16-8-5-6-12-24(16)21(26)15-28-22(27)19-14-18(20-11-7-13-29-20)23-25(19)17-9-3-2-4-10-17/h2-4,7,9-11,13-14,16H,5-6,8,12,15H2,1H3/t16-/m1/s1
InChIKeyISEJOCJYJUJQKH-MRXNPFEDSA-N
MW409.51 g/mol
LogP4.16
Rot. Bonds5

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

[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (PubChem CID 26384005) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
PubChem CID26384005
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESC[C@@H]1CCCCN1C(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1
InChIInChI=1S/C22H23N3O3S/c1-16-8-5-6-12-24(16)21(26)15-28-22(27)19-14-18(20-11-7-13-29-20)23-25(19)17-9-3-2-4-10-17/h2-4,7,9-11,13-14,16H,5-6,8,12,15H2,1H3/t16-/m1/s1
InChIKeyISEJOCJYJUJQKH-MRXNPFEDSA-N
XLogP4.16
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7221881
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 2414759
(3,3-dimethyl-2-oxobutyl) 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7221865
[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
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 55326454
4-amino-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one
CID 51495033
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 7211200
3-oxobutan-2-yl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503779
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576044
N'-(cyclohexanecarbonyl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carbohydrazide
CID 8839263
[2-(2-chloroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 18274055

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The IUPAC name of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (CID 26384005) is [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The canonical SMILES for [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is C[C@@H]1CCCCN1C(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1.
What is the InChIKey of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The InChIKey is ISEJOCJYJUJQKH-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-16-8-5-6-12-24(16)21(26)15-28-22(27)19-14-18(20-11-7-13-29-20)23-25(19)17-9-3-2-4-10-17/h2-4,7,9-11,13-14,16H,5-6,8,12,15H2,1H3/t16-/m1/s1.
What are the key properties of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate has a molecular weight of 409.51 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 26384005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).