ethyl 1-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidine-2-carboxylate

C19H19ClF3N3O3 — CID 59240234

IUPACethyl 1-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C19H19ClF3N3O3/c1-2-29-18(28)14-9-5-6-10-25(14)17(27)15-11-16(19(21,22)23)24-26(15)13-8-4-3-7-12(13)20/h3-4,7-8,11,14H,2,5-6,9-10H2,1H3
InChIKeyZWJOXRGYXYEYHU-UHFFFAOYSA-N
MW429.83 g/mol
LogP4.10
Rot. Bonds4

About ethyl 1-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidine-2-carboxylate

ethyl 1-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidine-2-carboxylate (PubChem CID 59240234) has the molecular formula C19H19ClF3N3O3 and a molecular weight of 429.83 g/mol. Its IUPAC name is ethyl 1-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidine-2-carboxylate
PubChem CID59240234
Molecular FormulaC19H19ClF3N3O3
Molecular Weight429.83 g/mol
Exact Mass429.11
IUPAC Nameethyl 1-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C19H19ClF3N3O3/c1-2-29-18(28)14-9-5-6-10-25(14)17(27)15-11-16(19(21,22)23)24-26(15)13-8-4-3-7-12(13)20/h3-4,7-8,11,14H,2,5-6,9-10H2,1H3
InChIKeyZWJOXRGYXYEYHU-UHFFFAOYSA-N
XLogP4.10
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.83
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 59240163
ethyl 1-[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]piperidine-4-carboxylate
CID 59632014
ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 71431618
[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 57458673
[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 57458707
ethyl 1-(3-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 80997011
[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-(3-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 57458691
ethyl 1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidine-2-carboxylate
CID 78991936
ethyl 1-[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42758468
ethyl 1-(4-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 75925808
1-[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]piperidine-2-carboxylic acid
CID 120514979
ethyl 1-(4-chloro-2-hydroxybenzoyl)piperidine-2-carboxylate
CID 43648357

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidine-2-carboxylate (CID 59240234) is ethyl 1-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1C(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl.
What is the InChIKey of ethyl 1-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidine-2-carboxylate?
The InChIKey is ZWJOXRGYXYEYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O3/c1-2-29-18(28)14-9-5-6-10-25(14)17(27)15-11-16(19(21,22)23)24-26(15)13-8-4-3-7-12(13)20/h3-4,7-8,11,14H,2,5-6,9-10H2,1H3.
What are the key properties of ethyl 1-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidine-2-carboxylate?
ethyl 1-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidine-2-carboxylate has a molecular weight of 429.83 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidine-2-carboxylate is sourced from PubChem (CID 59240234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).