tert-butyl 3-bromo-5-(2-ethoxy-2-oxoethyl)-4-oxopyrazolo[5,4-d]pyrimidine-1-carboxylate

C14H17BrN4O5 — CID 129219574

IUPACtert-butyl 3-bromo-5-(2-ethoxy-2-oxoethyl)-4-oxopyrazolo[5,4-d]pyrimidine-1-carboxylate
SMILESCCOC(=O)Cn1cnc2c(c(Br)nn2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C14H17BrN4O5/c1-5-23-8(20)6-18-7-16-11-9(12(18)21)10(15)17-19(11)13(22)24-14(2,3)4/h7H,5-6H2,1-4H3
InChIKeyAFBBROUDLMCXOQ-UHFFFAOYSA-N
MW401.22 g/mol
LogP1.70
Rot. Bonds3

About tert-butyl 3-bromo-5-(2-ethoxy-2-oxoethyl)-4-oxopyrazolo[5,4-d]pyrimidine-1-carboxylate

tert-butyl 3-bromo-5-(2-ethoxy-2-oxoethyl)-4-oxopyrazolo[5,4-d]pyrimidine-1-carboxylate (PubChem CID 129219574) has the molecular formula C14H17BrN4O5 and a molecular weight of 401.22 g/mol. Its IUPAC name is tert-butyl 3-bromo-5-(2-ethoxy-2-oxoethyl)-4-oxopyrazolo[5,4-d]pyrimidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-5-(2-ethoxy-2-oxoethyl)-4-oxopyrazolo[5,4-d]pyrimidine-1-carboxylate
PubChem CID129219574
Molecular FormulaC14H17BrN4O5
Molecular Weight401.22 g/mol
Exact Mass400.04
IUPAC Nametert-butyl 3-bromo-5-(2-ethoxy-2-oxoethyl)-4-oxopyrazolo[5,4-d]pyrimidine-1-carboxylate
SMILESCCOC(=O)Cn1cnc2c(c(Br)nn2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C14H17BrN4O5/c1-5-23-8(20)6-18-7-16-11-9(12(18)21)10(15)17-19(11)13(22)24-14(2,3)4/h7H,5-6H2,1-4H3
InChIKeyAFBBROUDLMCXOQ-UHFFFAOYSA-N
XLogP1.70
TPSA105.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.22
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-5-(2-ethoxy-2-oxoethyl)-4-oxopyrazolo[5,4-d]pyrimidine-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-5-(2-ethoxy-2-oxoethyl)-4-oxopyrazolo[5,4-d]pyrimidine-1-carboxylate (CID 129219574) is tert-butyl 3-bromo-5-(2-ethoxy-2-oxoethyl)-4-oxopyrazolo[5,4-d]pyrimidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-5-(2-ethoxy-2-oxoethyl)-4-oxopyrazolo[5,4-d]pyrimidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-5-(2-ethoxy-2-oxoethyl)-4-oxopyrazolo[5,4-d]pyrimidine-1-carboxylate is CCOC(=O)Cn1cnc2c(c(Br)nn2C(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 3-bromo-5-(2-ethoxy-2-oxoethyl)-4-oxopyrazolo[5,4-d]pyrimidine-1-carboxylate?
The InChIKey is AFBBROUDLMCXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O5/c1-5-23-8(20)6-18-7-16-11-9(12(18)21)10(15)17-19(11)13(22)24-14(2,3)4/h7H,5-6H2,1-4H3.
What are the key properties of tert-butyl 3-bromo-5-(2-ethoxy-2-oxoethyl)-4-oxopyrazolo[5,4-d]pyrimidine-1-carboxylate?
tert-butyl 3-bromo-5-(2-ethoxy-2-oxoethyl)-4-oxopyrazolo[5,4-d]pyrimidine-1-carboxylate has a molecular weight of 401.22 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-5-(2-ethoxy-2-oxoethyl)-4-oxopyrazolo[5,4-d]pyrimidine-1-carboxylate is sourced from PubChem (CID 129219574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).