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

C14H19F3N2O3 — CID 134398525

IUPACtert-butyl 3-[[1-(trifluoromethyl)cyclobutyl]methoxy]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(OCC2(C(F)(F)F)CCC2)n1
InChIInChI=1S/C14H19F3N2O3/c1-12(2,3)22-11(20)19-8-5-10(18-19)21-9-13(6-4-7-13)14(15,16)17/h5,8H,4,6-7,9H2,1-3H3
InChIKeyQFNVBFNCAHQYHI-UHFFFAOYSA-N
MW320.31 g/mol
LogP3.78
Rot. Bonds3

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

tert-butyl 3-[[1-(trifluoromethyl)cyclobutyl]methoxy]pyrazole-1-carboxylate (PubChem CID 134398525) has the molecular formula C14H19F3N2O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is tert-butyl 3-[[1-(trifluoromethyl)cyclobutyl]methoxy]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-(trifluoromethyl)cyclobutyl]methoxy]pyrazole-1-carboxylate
PubChem CID134398525
Molecular FormulaC14H19F3N2O3
Molecular Weight320.31 g/mol
Exact Mass320.13
IUPAC Nametert-butyl 3-[[1-(trifluoromethyl)cyclobutyl]methoxy]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(OCC2(C(F)(F)F)CCC2)n1
InChIInChI=1S/C14H19F3N2O3/c1-12(2,3)22-11(20)19-8-5-10(18-19)21-9-13(6-4-7-13)14(15,16)17/h5,8H,4,6-7,9H2,1-3H3
InChIKeyQFNVBFNCAHQYHI-UHFFFAOYSA-N
XLogP3.78
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
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

Analyze tert-butyl 3-[[1-(trifluoromethyl)cyclobutyl]methoxy]pyrazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-(trifluoromethyl)cyclobutyl]methoxy]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[1-(trifluoromethyl)cyclobutyl]methoxy]pyrazole-1-carboxylate (CID 134398525) is tert-butyl 3-[[1-(trifluoromethyl)cyclobutyl]methoxy]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-(trifluoromethyl)cyclobutyl]methoxy]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-(trifluoromethyl)cyclobutyl]methoxy]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1ccc(OCC2(C(F)(F)F)CCC2)n1.
What is the InChIKey of tert-butyl 3-[[1-(trifluoromethyl)cyclobutyl]methoxy]pyrazole-1-carboxylate?
The InChIKey is QFNVBFNCAHQYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O3/c1-12(2,3)22-11(20)19-8-5-10(18-19)21-9-13(6-4-7-13)14(15,16)17/h5,8H,4,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 3-[[1-(trifluoromethyl)cyclobutyl]methoxy]pyrazole-1-carboxylate?
tert-butyl 3-[[1-(trifluoromethyl)cyclobutyl]methoxy]pyrazole-1-carboxylate has a molecular weight of 320.31 g/mol, XLogP of 3.78, 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)cyclobutyl]methoxy]pyrazole-1-carboxylate is sourced from PubChem (CID 134398525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).