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

C12H14F3N3O2 — CID 156771619

IUPAC3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCn1cc(C2C3CCC(O3)C2C(N)=O)c(C(F)(F)F)n1
InChIInChI=1S/C12H14F3N3O2/c1-18-4-5(10(17-18)12(13,14)15)8-6-2-3-7(20-6)9(8)11(16)19/h4,6-9H,2-3H2,1H3,(H2,16,19)
InChIKeyFFDGMRCUXVUKAW-UHFFFAOYSA-N
MW289.26 g/mol
LogP1.19
Rot. Bonds2

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

3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 156771619) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID156771619
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCn1cc(C2C3CCC(O3)C2C(N)=O)c(C(F)(F)F)n1
InChIInChI=1S/C12H14F3N3O2/c1-18-4-5(10(17-18)12(13,14)15)8-6-2-3-7(20-6)9(8)11(16)19/h4,6-9H,2-3H2,1H3,(H2,16,19)
InChIKeyFFDGMRCUXVUKAW-UHFFFAOYSA-N
XLogP1.19
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 156771619) is 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Cn1cc(C2C3CCC(O3)C2C(N)=O)c(C(F)(F)F)n1.
What is the InChIKey of 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is FFDGMRCUXVUKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c1-18-4-5(10(17-18)12(13,14)15)8-6-2-3-7(20-6)9(8)11(16)19/h4,6-9H,2-3H2,1H3,(H2,16,19).
What are the key properties of 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 289.26 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 156771619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).