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

C12H13F3N2O3 — CID 146627278

IUPAC3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCn1cc(C2C3CCC(O3)C2C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C12H13F3N2O3/c1-17-4-5(10(16-17)12(13,14)15)8-6-2-3-7(20-6)9(8)11(18)19/h4,6-9H,2-3H2,1H3,(H,18,19)
InChIKeyXRJFAQJHAICZDF-UHFFFAOYSA-N
MW290.24 g/mol
LogP1.78
Rot. Bonds2

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

3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 146627278) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID146627278
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCn1cc(C2C3CCC(O3)C2C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C12H13F3N2O3/c1-17-4-5(10(16-17)12(13,14)15)8-6-2-3-7(20-6)9(8)11(18)19/h4,6-9H,2-3H2,1H3,(H,18,19)
InChIKeyXRJFAQJHAICZDF-UHFFFAOYSA-N
XLogP1.78
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146627261
1-Hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146627277
methyl (1R,2R,3S,4R,5S)-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 153603122
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-Hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 156771630
4-[1-Methyl-3-(trifluoromethyl)pyrazol-4-yl]-8-oxatricyclo[3.2.1.02,4]octane-2-carboxamide
CID 156771634
1-Methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole
CID 170107541
5-Hydroxy-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 175695074
2,2-difluoro-3-[1-methyl-3-(oxan-4-yl)-1H-pyrazol-4-yl]propanoic acid
CID 165674136
3,3-difluoro-3-[1-methyl-3-(oxan-4-yl)-1H-pyrazol-4-yl]propanoic acid
CID 165684696
2-[(1-Methylpyrazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 82870800

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 146627278) is 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is Cn1cc(C2C3CCC(O3)C2C(=O)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-carboxylic acid?
The InChIKey is XRJFAQJHAICZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-17-4-5(10(16-17)12(13,14)15)8-6-2-3-7(20-6)9(8)11(18)19/h4,6-9H,2-3H2,1H3,(H,18,19).
What are the key properties of 3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 290.24 g/mol, XLogP of 1.78, 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-carboxylic acid is sourced from PubChem (CID 146627278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).