1-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C14H18F3N3O2 — CID 156771622

IUPAC1-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(C)n1cc(C23CCC(CC2C(N)=O)O3)c(C(F)(F)F)n1
InChIInChI=1S/C14H18F3N3O2/c1-7(2)20-6-10(11(19-20)14(15,16)17)13-4-3-8(22-13)5-9(13)12(18)21/h6-9H,3-5H2,1-2H3,(H2,18,21)
InChIKeyQPHWGIUJVAVJAD-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.36
Rot. Bonds3

About 1-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

1-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 156771622) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is 1-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name1-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID156771622
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Name1-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(C)n1cc(C23CCC(CC2C(N)=O)O3)c(C(F)(F)F)n1
InChIInChI=1S/C14H18F3N3O2/c1-7(2)20-6-10(11(19-20)14(15,16)17)13-4-3-8(22-13)5-9(13)12(18)21/h6-9H,3-5H2,1-2H3,(H2,18,21)
InChIKeyQPHWGIUJVAVJAD-UHFFFAOYSA-N
XLogP2.36
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 1-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 156771622) is 1-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 1-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 1-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is CC(C)n1cc(C23CCC(CC2C(N)=O)O3)c(C(F)(F)F)n1.
What is the InChIKey of 1-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is QPHWGIUJVAVJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-7(2)20-6-10(11(19-20)14(15,16)17)13-4-3-8(22-13)5-9(13)12(18)21/h6-9H,3-5H2,1-2H3,(H2,18,21).
What are the key properties of 1-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
1-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 317.31 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 156771622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).