3-bromo-2-[5-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]pyridine

C11H9BrF3N3O — CID 71146087

IUPAC3-bromo-2-[5-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]pyridine
SMILESCc1cc(OCC(F)(F)F)nn1-c1ncccc1Br
InChIInChI=1S/C11H9BrF3N3O/c1-7-5-9(19-6-11(13,14)15)17-18(7)10-8(12)3-2-4-16-10/h2-5H,6H2,1H3
InChIKeyRKQHQUXWPQLCSE-UHFFFAOYSA-N
MW336.11 g/mol
LogP3.28
Rot. Bonds3

About 3-bromo-2-[5-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]pyridine

3-bromo-2-[5-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]pyridine (PubChem CID 71146087) has the molecular formula C11H9BrF3N3O and a molecular weight of 336.11 g/mol. Its IUPAC name is 3-bromo-2-[5-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]pyridine.

Molecular Properties

Compound Name3-bromo-2-[5-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]pyridine
PubChem CID71146087
Molecular FormulaC11H9BrF3N3O
Molecular Weight336.11 g/mol
Exact Mass334.99
IUPAC Name3-bromo-2-[5-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]pyridine
SMILESCc1cc(OCC(F)(F)F)nn1-c1ncccc1Br
InChIInChI=1S/C11H9BrF3N3O/c1-7-5-9(19-6-11(13,14)15)17-18(7)10-8(12)3-2-4-16-10/h2-5H,6H2,1H3
InChIKeyRKQHQUXWPQLCSE-UHFFFAOYSA-N
XLogP3.28
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.11
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[5-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]pyridine?
The IUPAC name of 3-bromo-2-[5-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]pyridine (CID 71146087) is 3-bromo-2-[5-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]pyridine.
What is the SMILES notation for 3-bromo-2-[5-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]pyridine?
The canonical SMILES for 3-bromo-2-[5-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]pyridine is Cc1cc(OCC(F)(F)F)nn1-c1ncccc1Br.
What is the InChIKey of 3-bromo-2-[5-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]pyridine?
The InChIKey is RKQHQUXWPQLCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3N3O/c1-7-5-9(19-6-11(13,14)15)17-18(7)10-8(12)3-2-4-16-10/h2-5H,6H2,1H3.
What are the key properties of 3-bromo-2-[5-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]pyridine?
3-bromo-2-[5-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]pyridine has a molecular weight of 336.11 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[5-methyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]pyridine is sourced from PubChem (CID 71146087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).