2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine

C14H15ClF3N3O — CID 58157408

IUPAC2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine
SMILESCC(C)(C)c1cc(OCC(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C14H15ClF3N3O/c1-13(2,3)10-7-11(22-8-14(16,17)18)20-21(10)12-9(15)5-4-6-19-12/h4-7H,8H2,1-3H3
InChIKeyFUPHXFMMWPLMSR-UHFFFAOYSA-N
MW333.74 g/mol
LogP4.16
Rot. Bonds3

About 2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine

2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine (PubChem CID 58157408) has the molecular formula C14H15ClF3N3O and a molecular weight of 333.74 g/mol. Its IUPAC name is 2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine.

Molecular Properties

Compound Name2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine
PubChem CID58157408
Molecular FormulaC14H15ClF3N3O
Molecular Weight333.74 g/mol
Exact Mass333.09
IUPAC Name2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine
SMILESCC(C)(C)c1cc(OCC(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C14H15ClF3N3O/c1-13(2,3)10-7-11(22-8-14(16,17)18)20-21(10)12-9(15)5-4-6-19-12/h4-7H,8H2,1-3H3
InChIKeyFUPHXFMMWPLMSR-UHFFFAOYSA-N
XLogP4.16
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.74
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine?
The IUPAC name of 2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine (CID 58157408) is 2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine.
What is the SMILES notation for 2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine?
The canonical SMILES for 2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine is CC(C)(C)c1cc(OCC(F)(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of 2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine?
The InChIKey is FUPHXFMMWPLMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N3O/c1-13(2,3)10-7-11(22-8-14(16,17)18)20-21(10)12-9(15)5-4-6-19-12/h4-7H,8H2,1-3H3.
What are the key properties of 2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine?
2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine has a molecular weight of 333.74 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine is sourced from PubChem (CID 58157408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).