ethyl 1-[5-phenyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate

C20H22F3N3O3 — CID 46139100

IUPACethyl 1-[5-phenyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cnn(CC(F)(F)F)c2-c2ccccc2)C1
InChIInChI=1S/C20H22F3N3O3/c1-2-29-19(28)15-9-6-10-25(12-15)18(27)16-11-24-26(13-20(21,22)23)17(16)14-7-4-3-5-8-14/h3-5,7-8,11,15H,2,6,9-10,12-13H2,1H3
InChIKeyMYNZQZSOOFYWCY-UHFFFAOYSA-N
MW409.41 g/mol
LogP3.53
Rot. Bonds5

About ethyl 1-[5-phenyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate

ethyl 1-[5-phenyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate (PubChem CID 46139100) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is ethyl 1-[5-phenyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-phenyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate
PubChem CID46139100
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC Nameethyl 1-[5-phenyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cnn(CC(F)(F)F)c2-c2ccccc2)C1
InChIInChI=1S/C20H22F3N3O3/c1-2-29-19(28)15-9-6-10-25(12-15)18(27)16-11-24-26(13-20(21,22)23)17(16)14-7-4-3-5-8-14/h3-5,7-8,11,15H,2,6,9-10,12-13H2,1H3
InChIKeyMYNZQZSOOFYWCY-UHFFFAOYSA-N
XLogP3.53
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(2-methylbenzyl)-1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinecarboxylate
CID 16187578
ethyl 3-(2-methylbenzyl)-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinecarboxylate
CID 16190792
US11104680, Example 15
CID 131984840
Ethyl 1-(1-phenyl-3-pyridin-3-ylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 24979539
Ethyl 1-(1-phenyl-3-pyridin-3-ylpyrazole-4-carbonyl)piperidine-4-carboxylate
CID 2997607
ethyl 3-benzyl-1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinecarboxylate
CID 24791155
ethyl 3-(2-fluorobenzyl)-1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinecarboxylate
CID 45179560
US11104680, Example 16
CID 131984836
Morpholin-4-yl-[5-phenyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanone
CID 8080898
Ethyl 1-[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate
CID 42818234
ethyl 3-(2-fluorobenzyl)-1-[3-(1H-pyrazol-1-yl)benzoyl]-3-piperidinecarboxylate
CID 45194666
ethyl 1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-(2-fluorobenzyl)-3-piperidinecarboxylate
CID 45198201

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-phenyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[5-phenyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate (CID 46139100) is ethyl 1-[5-phenyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[5-phenyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[5-phenyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cnn(CC(F)(F)F)c2-c2ccccc2)C1.
What is the InChIKey of ethyl 1-[5-phenyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is MYNZQZSOOFYWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c1-2-29-19(28)15-9-6-10-25(12-15)18(27)16-11-24-26(13-20(21,22)23)17(16)14-7-4-3-5-8-14/h3-5,7-8,11,15H,2,6,9-10,12-13H2,1H3.
What are the key properties of ethyl 1-[5-phenyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate?
ethyl 1-[5-phenyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 409.41 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-phenyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 46139100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).