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

C11H15F3N2O3 — CID 58542588

IUPACethyl 3-(2-hydroxypropan-2-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)c(C(C)(C)O)nn1C
InChIInChI=1S/C11H15F3N2O3/c1-5-19-9(17)7-6(11(12,13)14)8(10(2,3)18)15-16(7)4/h18H,5H2,1-4H3
InChIKeyQCRSKJQQLXIODD-UHFFFAOYSA-N
MW280.25 g/mol
LogP1.84
Rot. Bonds3

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

ethyl 3-(2-hydroxypropan-2-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate (PubChem CID 58542588) has the molecular formula C11H15F3N2O3 and a molecular weight of 280.25 g/mol. Its IUPAC name is ethyl 3-(2-hydroxypropan-2-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-hydroxypropan-2-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate
PubChem CID58542588
Molecular FormulaC11H15F3N2O3
Molecular Weight280.25 g/mol
Exact Mass280.10
IUPAC Nameethyl 3-(2-hydroxypropan-2-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)c(C(C)(C)O)nn1C
InChIInChI=1S/C11H15F3N2O3/c1-5-19-9(17)7-6(11(12,13)14)8(10(2,3)18)15-16(7)4/h18H,5H2,1-4H3
InChIKeyQCRSKJQQLXIODD-UHFFFAOYSA-N
XLogP1.84
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-hydroxypropan-2-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(2-hydroxypropan-2-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate (CID 58542588) is ethyl 3-(2-hydroxypropan-2-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(2-hydroxypropan-2-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(2-hydroxypropan-2-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate is CCOC(=O)c1c(C(F)(F)F)c(C(C)(C)O)nn1C.
What is the InChIKey of ethyl 3-(2-hydroxypropan-2-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate?
The InChIKey is QCRSKJQQLXIODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3/c1-5-19-9(17)7-6(11(12,13)14)8(10(2,3)18)15-16(7)4/h18H,5H2,1-4H3.
What are the key properties of ethyl 3-(2-hydroxypropan-2-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate?
ethyl 3-(2-hydroxypropan-2-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate has a molecular weight of 280.25 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-hydroxypropan-2-yl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 58542588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).