tert-butyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate

C11H17F3N2O3 — CID 3147027

IUPACtert-butyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCCC1=NN(C(=O)OC(C)(C)C)C(O)(C(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O3/c1-5-7-6-10(18,11(12,13)14)16(15-7)8(17)19-9(2,3)4/h18H,5-6H2,1-4H3
InChIKeyDKJABSMODVILEK-UHFFFAOYSA-N
MW282.26 g/mol
LogP2.64
Rot. Bonds1

About tert-butyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate

tert-butyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate (PubChem CID 3147027) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is tert-butyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
PubChem CID3147027
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Nametert-butyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCCC1=NN(C(=O)OC(C)(C)C)C(O)(C(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O3/c1-5-7-6-10(18,11(12,13)14)16(15-7)8(17)19-9(2,3)4/h18H,5-6H2,1-4H3
InChIKeyDKJABSMODVILEK-UHFFFAOYSA-N
XLogP2.64
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 41165217
methyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 3152031
tert-butyl (5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 768878
cyclopropyl-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 700997
tert-butyl 3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 5136387
tert-butyl 3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 3275946
ethyl 5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 4620847
ethyl 3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 598275
[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 2869410
[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
CID 1050806
(4-chlorophenyl)-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 713907
1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 799866

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate (CID 3147027) is tert-butyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate is CCC1=NN(C(=O)OC(C)(C)C)C(O)(C(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The InChIKey is DKJABSMODVILEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c1-5-7-6-10(18,11(12,13)14)16(15-7)8(17)19-9(2,3)4/h18H,5-6H2,1-4H3.
What are the key properties of tert-butyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
tert-butyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate has a molecular weight of 282.26 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate is sourced from PubChem (CID 3147027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).