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

C13H13ClF3N3O — CID 58157327

IUPAC2-[5-tert-butyl-3-(trifluoromethoxy)pyrazol-1-yl]-3-chloropyridine
SMILESCC(C)(C)c1cc(OC(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C13H13ClF3N3O/c1-12(2,3)9-7-10(21-13(15,16)17)19-20(9)11-8(14)5-4-6-18-11/h4-7H,1-3H3
InChIKeyJTFVAOSVHCRTRH-UHFFFAOYSA-N
MW319.71 g/mol
LogP4.12
Rot. Bonds2

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

2-[5-tert-butyl-3-(trifluoromethoxy)pyrazol-1-yl]-3-chloropyridine (PubChem CID 58157327) has the molecular formula C13H13ClF3N3O and a molecular weight of 319.71 g/mol. Its IUPAC name is 2-[5-tert-butyl-3-(trifluoromethoxy)pyrazol-1-yl]-3-chloropyridine.

Molecular Properties

Compound Name2-[5-tert-butyl-3-(trifluoromethoxy)pyrazol-1-yl]-3-chloropyridine
PubChem CID58157327
Molecular FormulaC13H13ClF3N3O
Molecular Weight319.71 g/mol
Exact Mass319.07
IUPAC Name2-[5-tert-butyl-3-(trifluoromethoxy)pyrazol-1-yl]-3-chloropyridine
SMILESCC(C)(C)c1cc(OC(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C13H13ClF3N3O/c1-12(2,3)9-7-10(21-13(15,16)17)19-20(9)11-8(14)5-4-6-18-11/h4-7H,1-3H3
InChIKeyJTFVAOSVHCRTRH-UHFFFAOYSA-N
XLogP4.12
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.71
LogP ≤ 54.12
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-(trifluoromethoxy)pyrazol-1-yl]-3-chloropyridine?
The IUPAC name of 2-[5-tert-butyl-3-(trifluoromethoxy)pyrazol-1-yl]-3-chloropyridine (CID 58157327) is 2-[5-tert-butyl-3-(trifluoromethoxy)pyrazol-1-yl]-3-chloropyridine.
What is the SMILES notation for 2-[5-tert-butyl-3-(trifluoromethoxy)pyrazol-1-yl]-3-chloropyridine?
The canonical SMILES for 2-[5-tert-butyl-3-(trifluoromethoxy)pyrazol-1-yl]-3-chloropyridine is CC(C)(C)c1cc(OC(F)(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of 2-[5-tert-butyl-3-(trifluoromethoxy)pyrazol-1-yl]-3-chloropyridine?
The InChIKey is JTFVAOSVHCRTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3O/c1-12(2,3)9-7-10(21-13(15,16)17)19-20(9)11-8(14)5-4-6-18-11/h4-7H,1-3H3.
What are the key properties of 2-[5-tert-butyl-3-(trifluoromethoxy)pyrazol-1-yl]-3-chloropyridine?
2-[5-tert-butyl-3-(trifluoromethoxy)pyrazol-1-yl]-3-chloropyridine has a molecular weight of 319.71 g/mol, XLogP of 4.12, 2 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-(trifluoromethoxy)pyrazol-1-yl]-3-chloropyridine is sourced from PubChem (CID 58157327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).