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

C13H17F3N2O3 — CID 134393501

IUPACtert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(OCC2(C(F)(F)F)CC2)n1
InChIInChI=1S/C13H17F3N2O3/c1-11(2,3)21-10(19)18-7-4-9(17-18)20-8-12(5-6-12)13(14,15)16/h4,7H,5-6,8H2,1-3H3
InChIKeyMYHRAYAICARWAI-UHFFFAOYSA-N
MW306.28 g/mol
LogP3.39
Rot. Bonds3

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

tert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate (PubChem CID 134393501) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is tert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate
PubChem CID134393501
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Nametert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(OCC2(C(F)(F)F)CC2)n1
InChIInChI=1S/C13H17F3N2O3/c1-11(2,3)21-10(19)18-7-4-9(17-18)20-8-12(5-6-12)13(14,15)16/h4,7H,5-6,8H2,1-3H3
InChIKeyMYHRAYAICARWAI-UHFFFAOYSA-N
XLogP3.39
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate (CID 134393501) is tert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1ccc(OCC2(C(F)(F)F)CC2)n1.
What is the InChIKey of tert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate?
The InChIKey is MYHRAYAICARWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-11(2,3)21-10(19)18-7-4-9(17-18)20-8-12(5-6-12)13(14,15)16/h4,7H,5-6,8H2,1-3H3.
What are the key properties of tert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate?
tert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate has a molecular weight of 306.28 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate is sourced from PubChem (CID 134393501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).