tert-butyl 4-ethyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate

C15H23F3N2O3 — CID 134599465

IUPACtert-butyl 4-ethyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate
SMILESCCc1cn(C(=O)OC(C)(C)C)nc1OCC(C)(C)C(F)(F)F
InChIInChI=1S/C15H23F3N2O3/c1-7-10-8-20(12(21)23-13(2,3)4)19-11(10)22-9-14(5,6)15(16,17)18/h8H,7,9H2,1-6H3
InChIKeyNFECWCMDVIMECD-UHFFFAOYSA-N
MW336.35 g/mol
LogP4.20
Rot. Bonds4

About tert-butyl 4-ethyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate

tert-butyl 4-ethyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate (PubChem CID 134599465) has the molecular formula C15H23F3N2O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is tert-butyl 4-ethyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-ethyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate
PubChem CID134599465
Molecular FormulaC15H23F3N2O3
Molecular Weight336.35 g/mol
Exact Mass336.17
IUPAC Nametert-butyl 4-ethyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate
SMILESCCc1cn(C(=O)OC(C)(C)C)nc1OCC(C)(C)C(F)(F)F
InChIInChI=1S/C15H23F3N2O3/c1-7-10-8-20(12(21)23-13(2,3)4)19-11(10)22-9-14(5,6)15(16,17)18/h8H,7,9H2,1-6H3
InChIKeyNFECWCMDVIMECD-UHFFFAOYSA-N
XLogP4.20
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-ethyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate (CID 134599465) is tert-butyl 4-ethyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-ethyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-ethyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate is CCc1cn(C(=O)OC(C)(C)C)nc1OCC(C)(C)C(F)(F)F.
What is the InChIKey of tert-butyl 4-ethyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate?
The InChIKey is NFECWCMDVIMECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O3/c1-7-10-8-20(12(21)23-13(2,3)4)19-11(10)22-9-14(5,6)15(16,17)18/h8H,7,9H2,1-6H3.
What are the key properties of tert-butyl 4-ethyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate?
tert-butyl 4-ethyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate has a molecular weight of 336.35 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate is sourced from PubChem (CID 134599465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).