6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C12H12BrN7O — CID 137205782

IUPAC6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)[nH]c(N3CC(n4cc(Br)cn4)C3)nc21
InChIInChI=1S/C12H12BrN7O/c1-18-10-9(3-14-18)11(21)17-12(16-10)19-5-8(6-19)20-4-7(13)2-15-20/h2-4,8H,5-6H2,1H3,(H,16,17,21)
InChIKeyOTKXQSYPYGZXCJ-UHFFFAOYSA-N
MW350.18 g/mol
LogP0.68
Rot. Bonds2

About 6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137205782) has the molecular formula C12H12BrN7O and a molecular weight of 350.18 g/mol. Its IUPAC name is 6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137205782
Molecular FormulaC12H12BrN7O
Molecular Weight350.18 g/mol
Exact Mass349.03
IUPAC Name6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)[nH]c(N3CC(n4cc(Br)cn4)C3)nc21
InChIInChI=1S/C12H12BrN7O/c1-18-10-9(3-14-18)11(21)17-12(16-10)19-5-8(6-19)20-4-7(13)2-15-20/h2-4,8H,5-6H2,1H3,(H,16,17,21)
InChIKeyOTKXQSYPYGZXCJ-UHFFFAOYSA-N
XLogP0.68
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.18
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137205782) is 6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cn1ncc2c(=O)[nH]c(N3CC(n4cc(Br)cn4)C3)nc21.
What is the InChIKey of 6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is OTKXQSYPYGZXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN7O/c1-18-10-9(3-14-18)11(21)17-12(16-10)19-5-8(6-19)20-4-7(13)2-15-20/h2-4,8H,5-6H2,1H3,(H,16,17,21).
What are the key properties of 6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 350.18 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137205782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).