tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate

C14H19F3N2O3 — CID 134398857

IUPACtert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(OCCC2(C(F)(F)F)CC2)n1
InChIInChI=1S/C14H19F3N2O3/c1-12(2,3)22-11(20)19-8-4-10(18-19)21-9-7-13(5-6-13)14(15,16)17/h4,8H,5-7,9H2,1-3H3
InChIKeyKDLLVAOOQXHBJF-UHFFFAOYSA-N
MW320.31 g/mol
LogP3.78
Rot. Bonds4

About tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate

tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate (PubChem CID 134398857) has the molecular formula C14H19F3N2O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate
PubChem CID134398857
Molecular FormulaC14H19F3N2O3
Molecular Weight320.31 g/mol
Exact Mass320.13
IUPAC Nametert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(OCCC2(C(F)(F)F)CC2)n1
InChIInChI=1S/C14H19F3N2O3/c1-12(2,3)22-11(20)19-8-4-10(18-19)21-9-7-13(5-6-13)14(15,16)17/h4,8H,5-7,9H2,1-3H3
InChIKeyKDLLVAOOQXHBJF-UHFFFAOYSA-N
XLogP3.78
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate (CID 134398857) is tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1ccc(OCCC2(C(F)(F)F)CC2)n1.
What is the InChIKey of tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate?
The InChIKey is KDLLVAOOQXHBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O3/c1-12(2,3)22-11(20)19-8-4-10(18-19)21-9-7-13(5-6-13)14(15,16)17/h4,8H,5-7,9H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate?
tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate has a molecular weight of 320.31 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate is sourced from PubChem (CID 134398857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).