[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

C23H25N3O3S — CID 7221881

IUPAC[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1
InChIInChI=1S/C23H25N3O3S/c1-16-8-6-9-17(2)25(16)22(27)15-29-23(28)20-14-19(21-12-7-13-30-21)24-26(20)18-10-4-3-5-11-18/h3-5,7,10-14,16-17H,6,8-9,15H2,1-2H3/t16-,17-/m1/s1
InChIKeyGUYARDYVEODDND-IAGOWNOFSA-N
MW423.54 g/mol
LogP4.55
Rot. Bonds5

About [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (PubChem CID 7221881) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
PubChem CID7221881
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1
InChIInChI=1S/C23H25N3O3S/c1-16-8-6-9-17(2)25(16)22(27)15-29-23(28)20-14-19(21-12-7-13-30-21)24-26(20)18-10-4-3-5-11-18/h3-5,7,10-14,16-17H,6,8-9,15H2,1-2H3/t16-,17-/m1/s1
InChIKeyGUYARDYVEODDND-IAGOWNOFSA-N
XLogP4.55
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The IUPAC name of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (CID 7221881) is [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The canonical SMILES for [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1.
What is the InChIKey of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The InChIKey is GUYARDYVEODDND-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-16-8-6-9-17(2)25(16)22(27)15-29-23(28)20-14-19(21-12-7-13-30-21)24-26(20)18-10-4-3-5-11-18/h3-5,7,10-14,16-17H,6,8-9,15H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate has a molecular weight of 423.54 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 7221881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).