ethyl 4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate

C12H15BrN6O2 — CID 46256596

IUPACethyl 4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc3n[nH]c(Br)c23)CC1
InChIInChI=1S/C12H15BrN6O2/c1-2-21-12(20)19-5-3-18(4-6-19)11-8-9(13)16-17-10(8)14-7-15-11/h7H,2-6H2,1H3,(H,14,15,16,17)
InChIKeyCQCQCUURAPJSBK-UHFFFAOYSA-N
MW355.20 g/mol
LogP1.39
Rot. Bonds2

About ethyl 4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate

ethyl 4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 46256596) has the molecular formula C12H15BrN6O2 and a molecular weight of 355.20 g/mol. Its IUPAC name is ethyl 4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID46256596
Molecular FormulaC12H15BrN6O2
Molecular Weight355.20 g/mol
Exact Mass354.04
IUPAC Nameethyl 4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ncnc3n[nH]c(Br)c23)CC1
InChIInChI=1S/C12H15BrN6O2/c1-2-21-12(20)19-5-3-18(4-6-19)11-8-9(13)16-17-10(8)14-7-15-11/h7H,2-6H2,1H3,(H,14,15,16,17)
InChIKeyCQCQCUURAPJSBK-UHFFFAOYSA-N
XLogP1.39
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate (CID 46256596) is ethyl 4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ncnc3n[nH]c(Br)c23)CC1.
What is the InChIKey of ethyl 4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is CQCQCUURAPJSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN6O2/c1-2-21-12(20)19-5-3-18(4-6-19)11-8-9(13)16-17-10(8)14-7-15-11/h7H,2-6H2,1H3,(H,14,15,16,17).
What are the key properties of ethyl 4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate?
ethyl 4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 355.20 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 46256596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).