tert-butyl-[[5-[2-(pyridin-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamic acid

C21H22N6O3 — CID 67154276

IUPACtert-butyl-[[5-[2-(pyridin-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1noc(-c2c3ccccc3nn2Cc2ccccn2)n1)C(=O)O
InChIInChI=1S/C21H22N6O3/c1-21(2,3)26(20(28)29)13-17-23-19(30-25-17)18-15-9-4-5-10-16(15)24-27(18)12-14-8-6-7-11-22-14/h4-11H,12-13H2,1-3H3,(H,28,29)
InChIKeyDOTHVLIYWLIZAS-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.81
Rot. Bonds5

About tert-butyl-[[5-[2-(pyridin-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamic acid

tert-butyl-[[5-[2-(pyridin-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamic acid (PubChem CID 67154276) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is tert-butyl-[[5-[2-(pyridin-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[5-[2-(pyridin-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamic acid
PubChem CID67154276
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Nametert-butyl-[[5-[2-(pyridin-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1noc(-c2c3ccccc3nn2Cc2ccccn2)n1)C(=O)O
InChIInChI=1S/C21H22N6O3/c1-21(2,3)26(20(28)29)13-17-23-19(30-25-17)18-15-9-4-5-10-16(15)24-27(18)12-14-8-6-7-11-22-14/h4-11H,12-13H2,1-3H3,(H,28,29)
InChIKeyDOTHVLIYWLIZAS-UHFFFAOYSA-N
XLogP3.81
TPSA110.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[5-[2-(pyridin-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[5-[2-(pyridin-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamic acid (CID 67154276) is tert-butyl-[[5-[2-(pyridin-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[5-[2-(pyridin-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[5-[2-(pyridin-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamic acid is CC(C)(C)N(Cc1noc(-c2c3ccccc3nn2Cc2ccccn2)n1)C(=O)O.
What is the InChIKey of tert-butyl-[[5-[2-(pyridin-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamic acid?
The InChIKey is DOTHVLIYWLIZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-21(2,3)26(20(28)29)13-17-23-19(30-25-17)18-15-9-4-5-10-16(15)24-27(18)12-14-8-6-7-11-22-14/h4-11H,12-13H2,1-3H3,(H,28,29).
What are the key properties of tert-butyl-[[5-[2-(pyridin-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamic acid?
tert-butyl-[[5-[2-(pyridin-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamic acid has a molecular weight of 406.45 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[5-[2-(pyridin-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]carbamic acid is sourced from PubChem (CID 67154276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).