ethyl 5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate

C13H9F6N3O2 — CID 25323810

IUPACethyl 5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C(F)(F)F
InChIInChI=1S/C13H9F6N3O2/c1-2-24-11(23)8-6-21-22(10(8)13(17,18)19)9-4-3-7(5-20-9)12(14,15)16/h3-6H,2H2,1H3
InChIKeyUPJUWBSCULIEHG-UHFFFAOYSA-N
MW353.22 g/mol
LogP3.48
Rot. Bonds3

About ethyl 5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate

ethyl 5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate (PubChem CID 25323810) has the molecular formula C13H9F6N3O2 and a molecular weight of 353.22 g/mol. Its IUPAC name is ethyl 5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
PubChem CID25323810
Molecular FormulaC13H9F6N3O2
Molecular Weight353.22 g/mol
Exact Mass353.06
IUPAC Nameethyl 5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C(F)(F)F
InChIInChI=1S/C13H9F6N3O2/c1-2-24-11(23)8-6-21-22(10(8)13(17,18)19)9-4-3-7(5-20-9)12(14,15)16/h3-6H,2H2,1H3
InChIKeyUPJUWBSCULIEHG-UHFFFAOYSA-N
XLogP3.48
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate (CID 25323810) is ethyl 5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C(F)(F)F.
What is the InChIKey of ethyl 5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
The InChIKey is UPJUWBSCULIEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6N3O2/c1-2-24-11(23)8-6-21-22(10(8)13(17,18)19)9-4-3-7(5-20-9)12(14,15)16/h3-6H,2H2,1H3.
What are the key properties of ethyl 5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
ethyl 5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate has a molecular weight of 353.22 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate is sourced from PubChem (CID 25323810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).