3-iodo-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one

C6H5IN4O — CID 156771466

IUPAC3-iodo-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCn1cnc2n[nH]c(I)c2c1=O
InChIInChI=1S/C6H5IN4O/c1-11-2-8-5-3(6(11)12)4(7)9-10-5/h2H,1H3,(H,9,10)
InChIKeyNRQGCJPTGLGVHF-UHFFFAOYSA-N
MW276.04 g/mol
LogP0.26
Rot. Bonds

About 3-iodo-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one

3-iodo-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 156771466) has the molecular formula C6H5IN4O and a molecular weight of 276.04 g/mol. Its IUPAC name is 3-iodo-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-iodo-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID156771466
Molecular FormulaC6H5IN4O
Molecular Weight276.04 g/mol
Exact Mass275.95
IUPAC Name3-iodo-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCn1cnc2n[nH]c(I)c2c1=O
InChIInChI=1S/C6H5IN4O/c1-11-2-8-5-3(6(11)12)4(7)9-10-5/h2H,1H3,(H,9,10)
InChIKeyNRQGCJPTGLGVHF-UHFFFAOYSA-N
XLogP0.26
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.04
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-iodo-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 156771466) is 3-iodo-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-iodo-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-iodo-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one is Cn1cnc2n[nH]c(I)c2c1=O.
What is the InChIKey of 3-iodo-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is NRQGCJPTGLGVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5IN4O/c1-11-2-8-5-3(6(11)12)4(7)9-10-5/h2H,1H3,(H,9,10).
What are the key properties of 3-iodo-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one?
3-iodo-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 276.04 g/mol, XLogP of 0.26, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 156771466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).