ethyl 3-(2-fluoropropan-2-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate

C11H14F4N2O2 — CID 58542538

IUPACethyl 3-(2-fluoropropan-2-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)c(C(C)(C)F)nn1C
InChIInChI=1S/C11H14F4N2O2/c1-5-19-9(18)7-6(11(13,14)15)8(10(2,3)12)16-17(7)4/h5H2,1-4H3
InChIKeyXRZXWXJCVPHOLZ-UHFFFAOYSA-N
MW282.24 g/mol
LogP2.82
Rot. Bonds3

About ethyl 3-(2-fluoropropan-2-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate

ethyl 3-(2-fluoropropan-2-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate (PubChem CID 58542538) has the molecular formula C11H14F4N2O2 and a molecular weight of 282.24 g/mol. Its IUPAC name is ethyl 3-(2-fluoropropan-2-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-fluoropropan-2-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate
PubChem CID58542538
Molecular FormulaC11H14F4N2O2
Molecular Weight282.24 g/mol
Exact Mass282.10
IUPAC Nameethyl 3-(2-fluoropropan-2-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)c(C(C)(C)F)nn1C
InChIInChI=1S/C11H14F4N2O2/c1-5-19-9(18)7-6(11(13,14)15)8(10(2,3)12)16-17(7)4/h5H2,1-4H3
InChIKeyXRZXWXJCVPHOLZ-UHFFFAOYSA-N
XLogP2.82
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-fluoropropan-2-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(2-fluoropropan-2-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate (CID 58542538) is ethyl 3-(2-fluoropropan-2-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(2-fluoropropan-2-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(2-fluoropropan-2-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate is CCOC(=O)c1c(C(F)(F)F)c(C(C)(C)F)nn1C.
What is the InChIKey of ethyl 3-(2-fluoropropan-2-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate?
The InChIKey is XRZXWXJCVPHOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F4N2O2/c1-5-19-9(18)7-6(11(13,14)15)8(10(2,3)12)16-17(7)4/h5H2,1-4H3.
What are the key properties of ethyl 3-(2-fluoropropan-2-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate?
ethyl 3-(2-fluoropropan-2-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate has a molecular weight of 282.24 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-fluoropropan-2-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 58542538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).