methyl 1-[2-(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)oxyacetyl]piperidine-4-carboxylate

C23H23N3O5S — CID 24687951

IUPACmethyl 1-[2-(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)CC1
InChIInChI=1S/C23H23N3O5S/c1-30-22(28)16-9-11-25(12-10-16)21(27)15-31-23(29)19-14-18(20-8-5-13-32-20)24-26(19)17-6-3-2-4-7-17/h2-8,13-14,16H,9-12,15H2,1H3
InChIKeyXKWRRYYWXFEVGI-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.17
Rot. Bonds6

About methyl 1-[2-(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)oxyacetyl]piperidine-4-carboxylate

methyl 1-[2-(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)oxyacetyl]piperidine-4-carboxylate (PubChem CID 24687951) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is methyl 1-[2-(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)oxyacetyl]piperidine-4-carboxylate
PubChem CID24687951
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Namemethyl 1-[2-(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)CC1
InChIInChI=1S/C23H23N3O5S/c1-30-22(28)16-9-11-25(12-10-16)21(27)15-31-23(29)19-14-18(20-8-5-13-32-20)24-26(19)17-6-3-2-4-7-17/h2-8,13-14,16H,9-12,15H2,1H3
InChIKeyXKWRRYYWXFEVGI-UHFFFAOYSA-N
XLogP3.17
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Methyl 2-phenyl-5-thiophen-2-ylpyrazole-3-carboxylate
CID 4460332
2-Phenyl-5-thiophen-2-yl-3-pyrazolecarboxylic acid [2-(3-nitroanilino)-2-oxoethyl] ester
CID 2437415
[2-(4-Methyl-3-nitroanilino)-2-oxoethyl] 2-phenyl-5-thiophen-2-ylpyrazole-3-carboxylate
CID 2449636
[2-(2-Methylpiperidin-1-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503751
[2-(3-Methylpiperidin-1-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503838
(2-Amino-2-oxoethyl) 2-phenyl-5-thiophen-2-ylpyrazole-3-carboxylate
CID 2575240
Ethyl 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-5-carboxylate
CID 2421472
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 4967626
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 24686989
Propyl 1-(thiophene-3-carbonyl)indazole-3-carboxylate
CID 56680170
Ethyl 1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxylate
CID 4255940
Ethyl 1-[2-(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 24686217

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)oxyacetyl]piperidine-4-carboxylate (CID 24687951) is methyl 1-[2-(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)oxyacetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)CC1.
What is the InChIKey of methyl 1-[2-(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)oxyacetyl]piperidine-4-carboxylate?
The InChIKey is XKWRRYYWXFEVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-30-22(28)16-9-11-25(12-10-16)21(27)15-31-23(29)19-14-18(20-8-5-13-32-20)24-26(19)17-6-3-2-4-7-17/h2-8,13-14,16H,9-12,15H2,1H3.
What are the key properties of methyl 1-[2-(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)oxyacetyl]piperidine-4-carboxylate?
methyl 1-[2-(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)oxyacetyl]piperidine-4-carboxylate has a molecular weight of 453.52 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 24687951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).