tert-butyl 6-fluoro-3,5-dimethylindazole-1-carboxylate

C14H17FN2O2 — CID 59622944

IUPACtert-butyl 6-fluoro-3,5-dimethylindazole-1-carboxylate
SMILESCc1cc2c(C)nn(C(=O)OC(C)(C)C)c2cc1F
InChIInChI=1S/C14H17FN2O2/c1-8-6-10-9(2)16-17(12(10)7-11(8)15)13(18)19-14(3,4)5/h6-7H,1-5H3
InChIKeyUMJGVCXHJLKAHQ-UHFFFAOYSA-N
MW264.30 g/mol
LogP3.58
Rot. Bonds

About tert-butyl 6-fluoro-3,5-dimethylindazole-1-carboxylate

tert-butyl 6-fluoro-3,5-dimethylindazole-1-carboxylate (PubChem CID 59622944) has the molecular formula C14H17FN2O2 and a molecular weight of 264.30 g/mol. Its IUPAC name is tert-butyl 6-fluoro-3,5-dimethylindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-3,5-dimethylindazole-1-carboxylate
PubChem CID59622944
Molecular FormulaC14H17FN2O2
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Nametert-butyl 6-fluoro-3,5-dimethylindazole-1-carboxylate
SMILESCc1cc2c(C)nn(C(=O)OC(C)(C)C)c2cc1F
InChIInChI=1S/C14H17FN2O2/c1-8-6-10-9(2)16-17(12(10)7-11(8)15)13(18)19-14(3,4)5/h6-7H,1-5H3
InChIKeyUMJGVCXHJLKAHQ-UHFFFAOYSA-N
XLogP3.58
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-3,5-dimethylindazole-1-carboxylate?
The IUPAC name of tert-butyl 6-fluoro-3,5-dimethylindazole-1-carboxylate (CID 59622944) is tert-butyl 6-fluoro-3,5-dimethylindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-fluoro-3,5-dimethylindazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-fluoro-3,5-dimethylindazole-1-carboxylate is Cc1cc2c(C)nn(C(=O)OC(C)(C)C)c2cc1F.
What is the InChIKey of tert-butyl 6-fluoro-3,5-dimethylindazole-1-carboxylate?
The InChIKey is UMJGVCXHJLKAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2/c1-8-6-10-9(2)16-17(12(10)7-11(8)15)13(18)19-14(3,4)5/h6-7H,1-5H3.
What are the key properties of tert-butyl 6-fluoro-3,5-dimethylindazole-1-carboxylate?
tert-butyl 6-fluoro-3,5-dimethylindazole-1-carboxylate has a molecular weight of 264.30 g/mol, XLogP of 3.58, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-3,5-dimethylindazole-1-carboxylate is sourced from PubChem (CID 59622944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).