tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-propan-2-ylphenyl)carbamate

C20H23BrN4O2 — CID 59662280

IUPACtert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-propan-2-ylphenyl)carbamate
SMILESCC(C)c1ccc(N(C(=O)OC(C)(C)C)c2ccn3ncc(Br)c3n2)cc1
InChIInChI=1S/C20H23BrN4O2/c1-13(2)14-6-8-15(9-7-14)25(19(26)27-20(3,4)5)17-10-11-24-18(23-17)16(21)12-22-24/h6-13H,1-5H3
InChIKeyXOCKXDLXQGWINF-UHFFFAOYSA-N
MW431.33 g/mol
LogP5.69
Rot. Bonds3

About tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-propan-2-ylphenyl)carbamate

tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-propan-2-ylphenyl)carbamate (PubChem CID 59662280) has the molecular formula C20H23BrN4O2 and a molecular weight of 431.33 g/mol. Its IUPAC name is tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-propan-2-ylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-propan-2-ylphenyl)carbamate
PubChem CID59662280
Molecular FormulaC20H23BrN4O2
Molecular Weight431.33 g/mol
Exact Mass430.10
IUPAC Nametert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-propan-2-ylphenyl)carbamate
SMILESCC(C)c1ccc(N(C(=O)OC(C)(C)C)c2ccn3ncc(Br)c3n2)cc1
InChIInChI=1S/C20H23BrN4O2/c1-13(2)14-6-8-15(9-7-14)25(19(26)27-20(3,4)5)17-10-11-24-18(23-17)16(21)12-22-24/h6-13H,1-5H3
InChIKeyXOCKXDLXQGWINF-UHFFFAOYSA-N
XLogP5.69
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.33
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-propan-2-ylphenyl)carbamate?
The IUPAC name of tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-propan-2-ylphenyl)carbamate (CID 59662280) is tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-propan-2-ylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-propan-2-ylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-propan-2-ylphenyl)carbamate is CC(C)c1ccc(N(C(=O)OC(C)(C)C)c2ccn3ncc(Br)c3n2)cc1.
What is the InChIKey of tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-propan-2-ylphenyl)carbamate?
The InChIKey is XOCKXDLXQGWINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O2/c1-13(2)14-6-8-15(9-7-14)25(19(26)27-20(3,4)5)17-10-11-24-18(23-17)16(21)12-22-24/h6-13H,1-5H3.
What are the key properties of tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-propan-2-ylphenyl)carbamate?
tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-propan-2-ylphenyl)carbamate has a molecular weight of 431.33 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-propan-2-ylphenyl)carbamate is sourced from PubChem (CID 59662280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).