1-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole

C11H13F3N2O — CID 170107541

IUPAC1-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole
SMILESCn1cc(C2CC3CCC2O3)c(C(F)(F)F)n1
InChIInChI=1S/C11H13F3N2O/c1-16-5-8(10(15-16)11(12,13)14)7-4-6-2-3-9(7)17-6/h5-7,9H,2-4H2,1H3
InChIKeyCVTXSAHMDWQKOR-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.47
Rot. Bonds1

About 1-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole

1-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole (PubChem CID 170107541) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is 1-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole
PubChem CID170107541
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name1-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole
SMILESCn1cc(C2CC3CCC2O3)c(C(F)(F)F)n1
InChIInChI=1S/C11H13F3N2O/c1-16-5-8(10(15-16)11(12,13)14)7-4-6-2-3-9(7)17-6/h5-7,9H,2-4H2,1H3
InChIKeyCVTXSAHMDWQKOR-UHFFFAOYSA-N
XLogP2.47
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
3-[[(2R)-4,4-difluoro-2-methyloxolan-2-yl]methyl]-4-ethyl-1-methylpyrazole
CID 156573484
3-[1-Methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 156771619
1-Methyl-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole
CID 170107780
1-Methyl-5-(6-methyl-7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole
CID 170107830
4-(7-Oxabicyclo[2.2.1]heptan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 170107910
(2R)-2-[1-tert-butyl-3-(difluoromethyl)pyrazol-4-yl]cyclohexan-1-ol
CID 173838595
3-(difluoromethyl)-1-methyl-4-[(oxiran-2-yl)methyl]-1H-pyrazole
CID 165637088
1-methyl-4-[(oxiran-2-yl)methyl]-3-(trifluoromethyl)-1H-pyrazole
CID 165742054
2,2-difluoro-3-[1-methyl-3-(oxan-4-yl)-1H-pyrazol-4-yl]propan-1-amine
CID 165742488
1,1,1-trifluoro-3-[1-methyl-3-(oxan-4-yl)-1H-pyrazol-4-yl]propan-2-ol
CID 165742489
3,3-difluoro-3-[1-methyl-3-(oxan-4-yl)-1H-pyrazol-4-yl]propan-1-ol
CID 165782946

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole (CID 170107541) is 1-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole is Cn1cc(C2CC3CCC2O3)c(C(F)(F)F)n1.
What is the InChIKey of 1-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole?
The InChIKey is CVTXSAHMDWQKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O/c1-16-5-8(10(15-16)11(12,13)14)7-4-6-2-3-9(7)17-6/h5-7,9H,2-4H2,1H3.
What are the key properties of 1-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole?
1-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole has a molecular weight of 246.23 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 170107541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).