3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

C5H3IN4O — CID 135568466

IUPAC3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2n[nH]c(I)c12
InChIInChI=1S/C5H3IN4O/c6-3-2-4(10-9-3)7-1-8-5(2)11/h1H,(H2,7,8,9,10,11)
InChIKeyQRPSHVZPGWTSDC-UHFFFAOYSA-N
MW262.01 g/mol
LogP0.25
Rot. Bonds

About 3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 135568466) has the molecular formula C5H3IN4O and a molecular weight of 262.01 g/mol. Its IUPAC name is 3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID135568466
Molecular FormulaC5H3IN4O
Molecular Weight262.01 g/mol
Exact Mass261.94
IUPAC Name3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2n[nH]c(I)c12
InChIInChI=1S/C5H3IN4O/c6-3-2-4(10-9-3)7-1-8-5(2)11/h1H,(H2,7,8,9,10,11)
InChIKeyQRPSHVZPGWTSDC-UHFFFAOYSA-N
XLogP0.25
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.01
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 135568466) is 3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is O=c1[nH]cnc2n[nH]c(I)c12.
What is the InChIKey of 3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is QRPSHVZPGWTSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3IN4O/c6-3-2-4(10-9-3)7-1-8-5(2)11/h1H,(H2,7,8,9,10,11).
What are the key properties of 3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 262.01 g/mol, XLogP of 0.25, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135568466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).