tert-butyl N-[3-[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]-2-hydroxypropyl]-N-methylcarbamate

C24H31ClN4O4 — CID 90425483

IUPACtert-butyl N-[3-[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]-2-hydroxypropyl]-N-methylcarbamate
SMILESCC(C)n1ncc2c(Cl)cc(-c3cccc(OCC(O)CN(C)C(=O)OC(C)(C)C)c3)nc21
InChIInChI=1S/C24H31ClN4O4/c1-15(2)29-22-19(12-26-29)20(25)11-21(27-22)16-8-7-9-18(10-16)32-14-17(30)13-28(6)23(31)33-24(3,4)5/h7-12,15,17,30H,13-14H2,1-6H3
InChIKeyAIWXKOMKHZJNCB-UHFFFAOYSA-N
MW474.99 g/mol
LogP4.94
Rot. Bonds7

About tert-butyl N-[3-[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]-2-hydroxypropyl]-N-methylcarbamate

tert-butyl N-[3-[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]-2-hydroxypropyl]-N-methylcarbamate (PubChem CID 90425483) has the molecular formula C24H31ClN4O4 and a molecular weight of 474.99 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]-2-hydroxypropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]-2-hydroxypropyl]-N-methylcarbamate
PubChem CID90425483
Molecular FormulaC24H31ClN4O4
Molecular Weight474.99 g/mol
Exact Mass474.20
IUPAC Nametert-butyl N-[3-[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]-2-hydroxypropyl]-N-methylcarbamate
SMILESCC(C)n1ncc2c(Cl)cc(-c3cccc(OCC(O)CN(C)C(=O)OC(C)(C)C)c3)nc21
InChIInChI=1S/C24H31ClN4O4/c1-15(2)29-22-19(12-26-29)20(25)11-21(27-22)16-8-7-9-18(10-16)32-14-17(30)13-28(6)23(31)33-24(3,4)5/h7-12,15,17,30H,13-14H2,1-6H3
InChIKeyAIWXKOMKHZJNCB-UHFFFAOYSA-N
XLogP4.94
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]-2-hydroxypropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]-2-hydroxypropyl]-N-methylcarbamate (CID 90425483) is tert-butyl N-[3-[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]-2-hydroxypropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]-2-hydroxypropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]-2-hydroxypropyl]-N-methylcarbamate is CC(C)n1ncc2c(Cl)cc(-c3cccc(OCC(O)CN(C)C(=O)OC(C)(C)C)c3)nc21.
What is the InChIKey of tert-butyl N-[3-[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]-2-hydroxypropyl]-N-methylcarbamate?
The InChIKey is AIWXKOMKHZJNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O4/c1-15(2)29-22-19(12-26-29)20(25)11-21(27-22)16-8-7-9-18(10-16)32-14-17(30)13-28(6)23(31)33-24(3,4)5/h7-12,15,17,30H,13-14H2,1-6H3.
What are the key properties of tert-butyl N-[3-[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]-2-hydroxypropyl]-N-methylcarbamate?
tert-butyl N-[3-[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]-2-hydroxypropyl]-N-methylcarbamate has a molecular weight of 474.99 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]-2-hydroxypropyl]-N-methylcarbamate is sourced from PubChem (CID 90425483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).