[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate

C25H27N3O3 — CID 7211200

IUPAC[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C25H27N3O3/c1-18-10-9-11-19(2)27(18)24(29)17-31-25(30)23-16-22(20-12-5-3-6-13-20)26-28(23)21-14-7-4-8-15-21/h3-8,12-16,18-19H,9-11,17H2,1-2H3/t18-,19+
InChIKeyXECLKSSOEFDMKS-KDURUIRLSA-N
MW417.51 g/mol
LogP4.49
Rot. Bonds5

About [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate

[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate (PubChem CID 7211200) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
PubChem CID7211200
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C25H27N3O3/c1-18-10-9-11-19(2)27(18)24(29)17-31-25(30)23-16-22(20-12-5-3-6-13-20)26-28(23)21-14-7-4-8-15-21/h3-8,12-16,18-19H,9-11,17H2,1-2H3/t18-,19+
InChIKeyXECLKSSOEFDMKS-KDURUIRLSA-N
XLogP4.49
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 7211177
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 7211160
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 26384005
[2-[benzyl(methyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 18273670
ethyl 3-[3-(cyclohexylcarbamoyloxy)phenyl]-1-phenylpyrazole-5-carboxylate
CID 118736191
[2-(4-chlorophenyl)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2400676
(2,6-dimethylpiperidin-1-yl)-(5-methyl-2-phenylpyrazol-3-yl)methanone
CID 110685968
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2540577
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 43024203
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204781
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2491309

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The IUPAC name of [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate (CID 7211200) is [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate.
What is the SMILES notation for [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The canonical SMILES for [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate is C[C@@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
The InChIKey is XECLKSSOEFDMKS-KDURUIRLSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-18-10-9-11-19(2)27(18)24(29)17-31-25(30)23-16-22(20-12-5-3-6-13-20)26-28(23)21-14-7-4-8-15-21/h3-8,12-16,18-19H,9-11,17H2,1-2H3/t18-,19+.
What are the key properties of [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate?
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate is sourced from PubChem (CID 7211200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).