3-bromo-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione

C6H5BrN4O2 — CID 59817655

IUPAC3-bromo-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione
SMILESCn1nc(Br)c2[nH]c(=O)[nH]c(=O)c21
InChIInChI=1S/C6H5BrN4O2/c1-11-3-2(4(7)10-11)8-6(13)9-5(3)12/h1H3,(H2,8,9,12,13)
InChIKeyCCJBQKRNGHJHBD-UHFFFAOYSA-N
MW245.04 g/mol
LogP-0.29
Rot. Bonds

About 3-bromo-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione

3-bromo-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione (PubChem CID 59817655) has the molecular formula C6H5BrN4O2 and a molecular weight of 245.04 g/mol. Its IUPAC name is 3-bromo-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name3-bromo-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione
PubChem CID59817655
Molecular FormulaC6H5BrN4O2
Molecular Weight245.04 g/mol
Exact Mass243.96
IUPAC Name3-bromo-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione
SMILESCn1nc(Br)c2[nH]c(=O)[nH]c(=O)c21
InChIInChI=1S/C6H5BrN4O2/c1-11-3-2(4(7)10-11)8-6(13)9-5(3)12/h1H3,(H2,8,9,12,13)
InChIKeyCCJBQKRNGHJHBD-UHFFFAOYSA-N
XLogP-0.29
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.04
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 3-bromo-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione (CID 59817655) is 3-bromo-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 3-bromo-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 3-bromo-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione is Cn1nc(Br)c2[nH]c(=O)[nH]c(=O)c21.
What is the InChIKey of 3-bromo-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione?
The InChIKey is CCJBQKRNGHJHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN4O2/c1-11-3-2(4(7)10-11)8-6(13)9-5(3)12/h1H3,(H2,8,9,12,13).
What are the key properties of 3-bromo-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione?
3-bromo-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione has a molecular weight of 245.04 g/mol, XLogP of -0.29, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 59817655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).