3-bromo-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C6H5BrN4O — CID 136929400

IUPAC3-bromo-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCn1nc(Br)c2nc[nH]c(=O)c21
InChIInChI=1S/C6H5BrN4O/c1-11-4-3(5(7)10-11)8-2-9-6(4)12/h2H,1H3,(H,8,9,12)
InChIKeyVPYQEWKOTROUTL-UHFFFAOYSA-N
MW229.04 g/mol
LogP0.42
Rot. Bonds

About 3-bromo-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

3-bromo-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 136929400) has the molecular formula C6H5BrN4O and a molecular weight of 229.04 g/mol. Its IUPAC name is 3-bromo-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-bromo-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID136929400
Molecular FormulaC6H5BrN4O
Molecular Weight229.04 g/mol
Exact Mass227.96
IUPAC Name3-bromo-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCn1nc(Br)c2nc[nH]c(=O)c21
InChIInChI=1S/C6H5BrN4O/c1-11-4-3(5(7)10-11)8-2-9-6(4)12/h2H,1H3,(H,8,9,12)
InChIKeyVPYQEWKOTROUTL-UHFFFAOYSA-N
XLogP0.42
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.04
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-bromo-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 136929400) is 3-bromo-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-bromo-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-bromo-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is Cn1nc(Br)c2nc[nH]c(=O)c21.
What is the InChIKey of 3-bromo-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is VPYQEWKOTROUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN4O/c1-11-4-3(5(7)10-11)8-2-9-6(4)12/h2H,1H3,(H,8,9,12).
What are the key properties of 3-bromo-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
3-bromo-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 229.04 g/mol, XLogP of 0.42, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 136929400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).