4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

C13H14F3N3O2 — CID 156771634

IUPAC4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESCn1cc(C23CC2(C(N)=O)C2CCC3O2)c(C(F)(F)F)n1
InChIInChI=1S/C13H14F3N3O2/c1-19-4-6(9(18-19)13(14,15)16)11-5-12(11,10(17)20)8-3-2-7(11)21-8/h4,7-8H,2-3,5H2,1H3,(H2,17,20)
InChIKeyZWLNGMXRQLSULS-UHFFFAOYSA-N
MW301.27 g/mol
LogP1.11
Rot. Bonds2

About 4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide

4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (PubChem CID 156771634) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.

Molecular Properties

Compound Name4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
PubChem CID156771634
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
SMILESCn1cc(C23CC2(C(N)=O)C2CCC3O2)c(C(F)(F)F)n1
InChIInChI=1S/C13H14F3N3O2/c1-19-4-6(9(18-19)13(14,15)16)11-5-12(11,10(17)20)8-3-2-7(11)21-8/h4,7-8H,2-3,5H2,1H3,(H2,17,20)
InChIKeyZWLNGMXRQLSULS-UHFFFAOYSA-N
XLogP1.11
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide with MolForge

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Related Compounds

3-[1-Methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146627278
1-[1-Methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 156771613
3-[1-Methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 156771619
1-Hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 156771623
1-[1-Methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 156771629
1-Hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 156771630
5-Hydroxy-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 175695074

Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The IUPAC name of 4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide (CID 156771634) is 4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide.
What is the SMILES notation for 4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The canonical SMILES for 4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is Cn1cc(C23CC2(C(N)=O)C2CCC3O2)c(C(F)(F)F)n1.
What is the InChIKey of 4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
The InChIKey is ZWLNGMXRQLSULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-19-4-6(9(18-19)13(14,15)16)11-5-12(11,10(17)20)8-3-2-7(11)21-8/h4,7-8H,2-3,5H2,1H3,(H2,17,20).
What are the key properties of 4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide?
4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide has a molecular weight of 301.27 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide is sourced from PubChem (CID 156771634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).