tert-butyl 3-bromo-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazolo[5,4-d]pyrimidine-1-carboxylate

C16H20BrN5O4 — CID 129219681

IUPACtert-butyl 3-bromo-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazolo[5,4-d]pyrimidine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(Br)c2c(=O)n(CC(=O)N3CCCC3)cnc21
InChIInChI=1S/C16H20BrN5O4/c1-16(2,3)26-15(25)22-13-11(12(17)19-22)14(24)21(9-18-13)8-10(23)20-6-4-5-7-20/h9H,4-8H2,1-3H3
InChIKeyGHAYQQZRLSAHPL-UHFFFAOYSA-N
MW426.27 g/mol
LogP1.76
Rot. Bonds2

About tert-butyl 3-bromo-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazolo[5,4-d]pyrimidine-1-carboxylate

tert-butyl 3-bromo-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazolo[5,4-d]pyrimidine-1-carboxylate (PubChem CID 129219681) has the molecular formula C16H20BrN5O4 and a molecular weight of 426.27 g/mol. Its IUPAC name is tert-butyl 3-bromo-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazolo[5,4-d]pyrimidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazolo[5,4-d]pyrimidine-1-carboxylate
PubChem CID129219681
Molecular FormulaC16H20BrN5O4
Molecular Weight426.27 g/mol
Exact Mass425.07
IUPAC Nametert-butyl 3-bromo-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazolo[5,4-d]pyrimidine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(Br)c2c(=O)n(CC(=O)N3CCCC3)cnc21
InChIInChI=1S/C16H20BrN5O4/c1-16(2,3)26-15(25)22-13-11(12(17)19-22)14(24)21(9-18-13)8-10(23)20-6-4-5-7-20/h9H,4-8H2,1-3H3
InChIKeyGHAYQQZRLSAHPL-UHFFFAOYSA-N
XLogP1.76
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazolo[5,4-d]pyrimidine-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazolo[5,4-d]pyrimidine-1-carboxylate (CID 129219681) is tert-butyl 3-bromo-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazolo[5,4-d]pyrimidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazolo[5,4-d]pyrimidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazolo[5,4-d]pyrimidine-1-carboxylate is CC(C)(C)OC(=O)n1nc(Br)c2c(=O)n(CC(=O)N3CCCC3)cnc21.
What is the InChIKey of tert-butyl 3-bromo-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazolo[5,4-d]pyrimidine-1-carboxylate?
The InChIKey is GHAYQQZRLSAHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN5O4/c1-16(2,3)26-15(25)22-13-11(12(17)19-22)14(24)21(9-18-13)8-10(23)20-6-4-5-7-20/h9H,4-8H2,1-3H3.
What are the key properties of tert-butyl 3-bromo-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazolo[5,4-d]pyrimidine-1-carboxylate?
tert-butyl 3-bromo-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazolo[5,4-d]pyrimidine-1-carboxylate has a molecular weight of 426.27 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-4-oxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazolo[5,4-d]pyrimidine-1-carboxylate is sourced from PubChem (CID 129219681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).