ethyl 2-(3-bromo-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-5-yl)acetate

C9H9BrN4O3 — CID 154954798

IUPACethyl 2-(3-bromo-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-5-yl)acetate
SMILESCCOC(=O)Cn1cnc2n[nH]c(Br)c2c1=O
InChIInChI=1S/C9H9BrN4O3/c1-2-17-5(15)3-14-4-11-8-6(9(14)16)7(10)12-13-8/h4H,2-3H2,1H3,(H,12,13)
InChIKeyDBLRLDPKXQWWJT-UHFFFAOYSA-N
MW301.10 g/mol
LogP0.45
Rot. Bonds3

About ethyl 2-(3-bromo-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-5-yl)acetate

ethyl 2-(3-bromo-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-5-yl)acetate (PubChem CID 154954798) has the molecular formula C9H9BrN4O3 and a molecular weight of 301.10 g/mol. Its IUPAC name is ethyl 2-(3-bromo-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-5-yl)acetate
PubChem CID154954798
Molecular FormulaC9H9BrN4O3
Molecular Weight301.10 g/mol
Exact Mass299.99
IUPAC Nameethyl 2-(3-bromo-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-5-yl)acetate
SMILESCCOC(=O)Cn1cnc2n[nH]c(Br)c2c1=O
InChIInChI=1S/C9H9BrN4O3/c1-2-17-5(15)3-14-4-11-8-6(9(14)16)7(10)12-13-8/h4H,2-3H2,1H3,(H,12,13)
InChIKeyDBLRLDPKXQWWJT-UHFFFAOYSA-N
XLogP0.45
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.10
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-5-yl)acetate?
The IUPAC name of ethyl 2-(3-bromo-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-5-yl)acetate (CID 154954798) is ethyl 2-(3-bromo-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-5-yl)acetate.
What is the SMILES notation for ethyl 2-(3-bromo-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-5-yl)acetate?
The canonical SMILES for ethyl 2-(3-bromo-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-5-yl)acetate is CCOC(=O)Cn1cnc2n[nH]c(Br)c2c1=O.
What is the InChIKey of ethyl 2-(3-bromo-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-5-yl)acetate?
The InChIKey is DBLRLDPKXQWWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4O3/c1-2-17-5(15)3-14-4-11-8-6(9(14)16)7(10)12-13-8/h4H,2-3H2,1H3,(H,12,13).
What are the key properties of ethyl 2-(3-bromo-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-5-yl)acetate?
ethyl 2-(3-bromo-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-5-yl)acetate has a molecular weight of 301.10 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-5-yl)acetate is sourced from PubChem (CID 154954798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).