ethyl 3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxylate

C12H8F6N4O2 — CID 134192431

IUPACethyl 3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cnc(C(F)(F)F)nc2)nc1C(F)(F)F
InChIInChI=1S/C12H8F6N4O2/c1-2-24-9(23)7-5-22(21-8(7)11(13,14)15)6-3-19-10(20-4-6)12(16,17)18/h3-5H,2H2,1H3
InChIKeyINGURVYFJNWQTL-UHFFFAOYSA-N
MW354.21 g/mol
LogP2.88
Rot. Bonds3

About ethyl 3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxylate

ethyl 3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 134192431) has the molecular formula C12H8F6N4O2 and a molecular weight of 354.21 g/mol. Its IUPAC name is ethyl 3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID134192431
Molecular FormulaC12H8F6N4O2
Molecular Weight354.21 g/mol
Exact Mass354.06
IUPAC Nameethyl 3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cnc(C(F)(F)F)nc2)nc1C(F)(F)F
InChIInChI=1S/C12H8F6N4O2/c1-2-24-9(23)7-5-22(21-8(7)11(13,14)15)6-3-19-10(20-4-6)12(16,17)18/h3-5H,2H2,1H3
InChIKeyINGURVYFJNWQTL-UHFFFAOYSA-N
XLogP2.88
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxylate (CID 134192431) is ethyl 3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2cnc(C(F)(F)F)nc2)nc1C(F)(F)F.
What is the InChIKey of ethyl 3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is INGURVYFJNWQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6N4O2/c1-2-24-9(23)7-5-22(21-8(7)11(13,14)15)6-3-19-10(20-4-6)12(16,17)18/h3-5H,2H2,1H3.
What are the key properties of ethyl 3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 354.21 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(trifluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 134192431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).