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

C16H25F3N2O3 — CID 142493397

IUPACtert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)n1ccc(OCCC2(C(F)(F)F)CC2)n1
InChIInChI=1S/C14H19F3N2O3.C2H6/c1-12(2,3)22-11(20)19-8-4-10(18-19)21-9-7-13(5-6-13)14(15,16)17;1-2/h4,8H,5-7,9H2,1-3H3;1-2H3
InChIKeyMXSQYYSMPLHNMF-UHFFFAOYSA-N
MW350.38 g/mol
LogP4.80
Rot. Bonds4

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

tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate;ethane (PubChem CID 142493397) has the molecular formula C16H25F3N2O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate;ethane
PubChem CID142493397
Molecular FormulaC16H25F3N2O3
Molecular Weight350.38 g/mol
Exact Mass350.18
IUPAC Nametert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)n1ccc(OCCC2(C(F)(F)F)CC2)n1
InChIInChI=1S/C14H19F3N2O3.C2H6/c1-12(2,3)22-11(20)19-8-4-10(18-19)21-9-7-13(5-6-13)14(15,16)17;1-2/h4,8H,5-7,9H2,1-3H3;1-2H3
InChIKeyMXSQYYSMPLHNMF-UHFFFAOYSA-N
XLogP4.80
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 54.80
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;ethane?
The IUPAC name of tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate;ethane (CID 142493397) is tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate;ethane is CC.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;ethane?
The InChIKey is MXSQYYSMPLHNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O3.C2H6/c1-12(2,3)22-11(20)19-8-4-10(18-19)21-9-7-13(5-6-13)14(15,16)17;1-2/h4,8H,5-7,9H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate;ethane?
tert-butyl 3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazole-1-carboxylate;ethane has a molecular weight of 350.38 g/mol, XLogP of 4.80, 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;ethane is sourced from PubChem (CID 142493397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).