tert-butyl 5-bromo-6-fluoro-3-methylindazole-1-carboxylate

C13H14BrFN2O2 — CID 53408119

IUPACtert-butyl 5-bromo-6-fluoro-3-methylindazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c2cc(F)c(Br)cc12
InChIInChI=1S/C13H14BrFN2O2/c1-7-8-5-9(14)10(15)6-11(8)17(16-7)12(18)19-13(2,3)4/h5-6H,1-4H3
InChIKeyHWXUZPRTYBBNCH-UHFFFAOYSA-N
MW329.17 g/mol
LogP4.03
Rot. Bonds

About tert-butyl 5-bromo-6-fluoro-3-methylindazole-1-carboxylate

tert-butyl 5-bromo-6-fluoro-3-methylindazole-1-carboxylate (PubChem CID 53408119) has the molecular formula C13H14BrFN2O2 and a molecular weight of 329.17 g/mol. Its IUPAC name is tert-butyl 5-bromo-6-fluoro-3-methylindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-6-fluoro-3-methylindazole-1-carboxylate
PubChem CID53408119
Molecular FormulaC13H14BrFN2O2
Molecular Weight329.17 g/mol
Exact Mass328.02
IUPAC Nametert-butyl 5-bromo-6-fluoro-3-methylindazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c2cc(F)c(Br)cc12
InChIInChI=1S/C13H14BrFN2O2/c1-7-8-5-9(14)10(15)6-11(8)17(16-7)12(18)19-13(2,3)4/h5-6H,1-4H3
InChIKeyHWXUZPRTYBBNCH-UHFFFAOYSA-N
XLogP4.03
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-6-fluoro-3-methylindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-6-fluoro-3-methylindazole-1-carboxylate (CID 53408119) is tert-butyl 5-bromo-6-fluoro-3-methylindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-6-fluoro-3-methylindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-6-fluoro-3-methylindazole-1-carboxylate is Cc1nn(C(=O)OC(C)(C)C)c2cc(F)c(Br)cc12.
What is the InChIKey of tert-butyl 5-bromo-6-fluoro-3-methylindazole-1-carboxylate?
The InChIKey is HWXUZPRTYBBNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O2/c1-7-8-5-9(14)10(15)6-11(8)17(16-7)12(18)19-13(2,3)4/h5-6H,1-4H3.
What are the key properties of tert-butyl 5-bromo-6-fluoro-3-methylindazole-1-carboxylate?
tert-butyl 5-bromo-6-fluoro-3-methylindazole-1-carboxylate has a molecular weight of 329.17 g/mol, XLogP of 4.03, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-6-fluoro-3-methylindazole-1-carboxylate is sourced from PubChem (CID 53408119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).