6-bromo-3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

C6H5BrN4O — CID 136748569

IUPAC6-bromo-3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1[nH]nc2nc(Br)[nH]c(=O)c12
InChIInChI=1S/C6H5BrN4O/c1-2-3-4(11-10-2)8-6(7)9-5(3)12/h1H3,(H2,8,9,10,11,12)
InChIKeyHDCNAFQXUVAFEU-UHFFFAOYSA-N
MW229.04 g/mol
LogP0.72
Rot. Bonds

About 6-bromo-3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

6-bromo-3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 136748569) has the molecular formula C6H5BrN4O and a molecular weight of 229.04 g/mol. Its IUPAC name is 6-bromo-3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-bromo-3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID136748569
Molecular FormulaC6H5BrN4O
Molecular Weight229.04 g/mol
Exact Mass227.96
IUPAC Name6-bromo-3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1[nH]nc2nc(Br)[nH]c(=O)c12
InChIInChI=1S/C6H5BrN4O/c1-2-3-4(11-10-2)8-6(7)9-5(3)12/h1H3,(H2,8,9,10,11,12)
InChIKeyHDCNAFQXUVAFEU-UHFFFAOYSA-N
XLogP0.72
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.04
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-3-methyl-1H-pyrazole-4-carboxamide
CID 358965
3-Cyanopyrazolo[3,4-d]pyrimidine-4-one
CID 135493780
3-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-ol
CID 135780309
5-amino-N,3-dimethyl-1H-pyrazole-4-carboxamide
CID 43159399
6-Tert-butyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 136355371
3-(Trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 137216531
6-(Dimethylamino)-3-(fluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 140875026
1-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 140875029
6-Iodo-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 170115328
3-Methyl-6-(trifluoromethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ol
CID 136748582
5-hydrazino-3-methyl-1H-pyrazole-4-carbohydrazide
CID 1201368
3-amino-N-tert-butyl-5-methyl-1H-pyrazole-4-carboxamide
CID 43159377

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-bromo-3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 136748569) is 6-bromo-3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-bromo-3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-bromo-3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is Cc1[nH]nc2nc(Br)[nH]c(=O)c12.
What is the InChIKey of 6-bromo-3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is HDCNAFQXUVAFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN4O/c1-2-3-4(11-10-2)8-6(7)9-5(3)12/h1H3,(H2,8,9,10,11,12).
What are the key properties of 6-bromo-3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
6-bromo-3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 229.04 g/mol, XLogP of 0.72, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136748569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).