tert-butyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate

C13H19F3N2O3 — CID 134587384

IUPACtert-butyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(OCC(C)(C)C(F)(F)F)n1
InChIInChI=1S/C13H19F3N2O3/c1-11(2,3)21-10(19)18-7-6-9(17-18)20-8-12(4,5)13(14,15)16/h6-7H,8H2,1-5H3
InChIKeyDLTHBZXIHPPFSB-UHFFFAOYSA-N
MW308.30 g/mol
LogP3.63
Rot. Bonds3

About tert-butyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate

tert-butyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate (PubChem CID 134587384) has the molecular formula C13H19F3N2O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is tert-butyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate
PubChem CID134587384
Molecular FormulaC13H19F3N2O3
Molecular Weight308.30 g/mol
Exact Mass308.13
IUPAC Nametert-butyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(OCC(C)(C)C(F)(F)F)n1
InChIInChI=1S/C13H19F3N2O3/c1-11(2,3)21-10(19)18-7-6-9(17-18)20-8-12(4,5)13(14,15)16/h6-7H,8H2,1-5H3
InChIKeyDLTHBZXIHPPFSB-UHFFFAOYSA-N
XLogP3.63
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[2-(1-methylcyclopropyl)ethoxy]pyrazole-1-carboxylate
CID 134393462
tert-butyl 3-(3,3-dicyclopropylpropoxy)pyrazole-1-carboxylate;ethane
CID 142372510
CID 153335568
CID 153335568
tert-butyl 3-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazole-1-carboxylate
CID 134398545
tert-butyl 3-[(1R,2R)-2-methylcyclopropyl]oxypyrazole-1-carboxylate
CID 134393511
tert-butyl 3-[(4-cyano-2-fluorophenyl)methoxy]pyrazole-1-carboxylate
CID 162737357
1-[3-(2,2-dimethylpropoxy)pyrazol-1-yl]ethanone
CID 121251302
tert-butyl 3-(aminomethyl)pyrazole-1-carboxylate
CID 53407742
tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;tert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate;[1-(trifluoromethyl)cyclopropyl]methanol
CID 159724250
tert-butyl 3-[(4-iodophenoxy)methyl]pyrazole-1-carboxylate
CID 171845899
tert-butyl 3-ethynylpyrazole-1-carboxylate
CID 150227758
tert-butyl 3-(3,3-dimethylbutoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;3,3-dimethylbutan-1-ol
CID 167690691

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate (CID 134587384) is tert-butyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1ccc(OCC(C)(C)C(F)(F)F)n1.
What is the InChIKey of tert-butyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate?
The InChIKey is DLTHBZXIHPPFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O3/c1-11(2,3)21-10(19)18-7-6-9(17-18)20-8-12(4,5)13(14,15)16/h6-7H,8H2,1-5H3.
What are the key properties of tert-butyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate?
tert-butyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate has a molecular weight of 308.30 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate is sourced from PubChem (CID 134587384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).