ethyl 4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazine-1-carboxylate

C13H17F3N4O3 — CID 19528093

IUPACethyl 4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cn2ccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H17F3N4O3/c1-2-23-12(22)19-7-5-18(6-8-19)11(21)9-20-4-3-10(17-20)13(14,15)16/h3-4H,2,5-9H2,1H3
InChIKeyAWLFPRQOGIPLTK-UHFFFAOYSA-N
MW334.30 g/mol
LogP1.20
Rot. Bonds3

About ethyl 4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazine-1-carboxylate (PubChem CID 19528093) has the molecular formula C13H17F3N4O3 and a molecular weight of 334.30 g/mol. Its IUPAC name is ethyl 4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazine-1-carboxylate
PubChem CID19528093
Molecular FormulaC13H17F3N4O3
Molecular Weight334.30 g/mol
Exact Mass334.13
IUPAC Nameethyl 4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cn2ccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H17F3N4O3/c1-2-23-12(22)19-7-5-18(6-8-19)11(21)9-20-4-3-10(17-20)13(14,15)16/h3-4H,2,5-9H2,1H3
InChIKeyAWLFPRQOGIPLTK-UHFFFAOYSA-N
XLogP1.20
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazine-1-carboxylate (CID 19528093) is ethyl 4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Cn2ccc(C(F)(F)F)n2)CC1.
What is the InChIKey of ethyl 4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is AWLFPRQOGIPLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O3/c1-2-23-12(22)19-7-5-18(6-8-19)11(21)9-20-4-3-10(17-20)13(14,15)16/h3-4H,2,5-9H2,1H3.
What are the key properties of ethyl 4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 334.30 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 19528093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).