1-methyl-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole

C11H13F3N2O — CID 170107780

IUPAC1-methyl-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)cc1C1CC2CCC1O2
InChIInChI=1S/C11H13F3N2O/c1-16-8(5-10(15-16)11(12,13)14)7-4-6-2-3-9(7)17-6/h5-7,9H,2-4H2,1H3
InChIKeyBAPKUOJNGNUFHC-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.47
Rot. Bonds1

About 1-methyl-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole

1-methyl-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole (PubChem CID 170107780) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is 1-methyl-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-methyl-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole
PubChem CID170107780
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name1-methyl-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)cc1C1CC2CCC1O2
InChIInChI=1S/C11H13F3N2O/c1-16-8(5-10(15-16)11(12,13)14)7-4-6-2-3-9(7)17-6/h5-7,9H,2-4H2,1H3
InChIKeyBAPKUOJNGNUFHC-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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-methyl-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole (CID 170107780) is 1-methyl-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-methyl-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-methyl-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole is Cn1nc(C(F)(F)F)cc1C1CC2CCC1O2.
What is the InChIKey of 1-methyl-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole?
The InChIKey is BAPKUOJNGNUFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O/c1-16-8(5-10(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-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole?
1-methyl-5-(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-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 170107780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).