ethyl 1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate

C11H11F3N4O2 — CID 66678093

IUPACethyl 1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cnn(C)c2)nc1C(F)(F)F
InChIInChI=1S/C11H11F3N4O2/c1-3-20-10(19)8-6-18(7-4-15-17(2)5-7)16-9(8)11(12,13)14/h4-6H,3H2,1-2H3
InChIKeyLRJPPKKGYQQTES-UHFFFAOYSA-N
MW288.23 g/mol
LogP1.80
Rot. Bonds3

About ethyl 1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 66678093) has the molecular formula C11H11F3N4O2 and a molecular weight of 288.23 g/mol. Its IUPAC name is ethyl 1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID66678093
Molecular FormulaC11H11F3N4O2
Molecular Weight288.23 g/mol
Exact Mass288.08
IUPAC Nameethyl 1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cnn(C)c2)nc1C(F)(F)F
InChIInChI=1S/C11H11F3N4O2/c1-3-20-10(19)8-6-18(7-4-15-17(2)5-7)16-9(8)11(12,13)14/h4-6H,3H2,1-2H3
InChIKeyLRJPPKKGYQQTES-UHFFFAOYSA-N
XLogP1.80
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 66678093) is ethyl 1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2cnn(C)c2)nc1C(F)(F)F.
What is the InChIKey of ethyl 1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is LRJPPKKGYQQTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O2/c1-3-20-10(19)8-6-18(7-4-15-17(2)5-7)16-9(8)11(12,13)14/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 288.23 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 66678093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).