6-iodo-1H-pyrazolo[3,4-d]pyrimidine

C5H3IN4 — CID 91507091

IUPAC6-iodo-1H-pyrazolo[3,4-d]pyrimidine
SMILESIc1ncc2cn[nH]c2n1
InChIInChI=1S/C5H3IN4/c6-5-7-1-3-2-8-10-4(3)9-5/h1-2H,(H,7,8,9,10)
InChIKeyLJFHZVVZARUSGY-UHFFFAOYSA-N
MW246.01 g/mol
LogP0.96
Rot. Bonds

About 6-iodo-1H-pyrazolo[3,4-d]pyrimidine

6-iodo-1H-pyrazolo[3,4-d]pyrimidine (PubChem CID 91507091) has the molecular formula C5H3IN4 and a molecular weight of 246.01 g/mol. Its IUPAC name is 6-iodo-1H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-iodo-1H-pyrazolo[3,4-d]pyrimidine
PubChem CID91507091
Molecular FormulaC5H3IN4
Molecular Weight246.01 g/mol
Exact Mass245.94
IUPAC Name6-iodo-1H-pyrazolo[3,4-d]pyrimidine
SMILESIc1ncc2cn[nH]c2n1
InChIInChI=1S/C5H3IN4/c6-5-7-1-3-2-8-10-4(3)9-5/h1-2H,(H,7,8,9,10)
InChIKeyLJFHZVVZARUSGY-UHFFFAOYSA-N
XLogP0.96
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.01
LogP ≤ 50.96
H-Bond Donors ≤ 51
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 6-iodo-1H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-iodo-1H-pyrazolo[3,4-d]pyrimidine (CID 91507091) is 6-iodo-1H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-iodo-1H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-iodo-1H-pyrazolo[3,4-d]pyrimidine is Ic1ncc2cn[nH]c2n1.
What is the InChIKey of 6-iodo-1H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is LJFHZVVZARUSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3IN4/c6-5-7-1-3-2-8-10-4(3)9-5/h1-2H,(H,7,8,9,10).
What are the key properties of 6-iodo-1H-pyrazolo[3,4-d]pyrimidine?
6-iodo-1H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 246.01 g/mol, XLogP of 0.96, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-1H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 91507091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).