6-bromo-3-iodo-2-methoxypyrazolo[1,5-a]pyrimidine

C7H5BrIN3O — CID 126839428

IUPAC6-bromo-3-iodo-2-methoxypyrazolo[1,5-a]pyrimidine
SMILESCOc1nn2cc(Br)cnc2c1I
InChIInChI=1S/C7H5BrIN3O/c1-13-7-5(9)6-10-2-4(8)3-12(6)11-7/h2-3H,1H3
InChIKeyPXICRCBTWBIKHI-UHFFFAOYSA-N
MW353.95 g/mol
LogP2.11
Rot. Bonds1

About 6-bromo-3-iodo-2-methoxypyrazolo[1,5-a]pyrimidine

6-bromo-3-iodo-2-methoxypyrazolo[1,5-a]pyrimidine (PubChem CID 126839428) has the molecular formula C7H5BrIN3O and a molecular weight of 353.95 g/mol. Its IUPAC name is 6-bromo-3-iodo-2-methoxypyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-bromo-3-iodo-2-methoxypyrazolo[1,5-a]pyrimidine
PubChem CID126839428
Molecular FormulaC7H5BrIN3O
Molecular Weight353.95 g/mol
Exact Mass352.87
IUPAC Name6-bromo-3-iodo-2-methoxypyrazolo[1,5-a]pyrimidine
SMILESCOc1nn2cc(Br)cnc2c1I
InChIInChI=1S/C7H5BrIN3O/c1-13-7-5(9)6-10-2-4(8)3-12(6)11-7/h2-3H,1H3
InChIKeyPXICRCBTWBIKHI-UHFFFAOYSA-N
XLogP2.11
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.95
LogP ≤ 52.11
H-Bond Donors ≤ 50
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 6-bromo-3-iodo-2-methoxypyrazolo[1,5-a]pyrimidine?
The IUPAC name of 6-bromo-3-iodo-2-methoxypyrazolo[1,5-a]pyrimidine (CID 126839428) is 6-bromo-3-iodo-2-methoxypyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-bromo-3-iodo-2-methoxypyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-bromo-3-iodo-2-methoxypyrazolo[1,5-a]pyrimidine is COc1nn2cc(Br)cnc2c1I.
What is the InChIKey of 6-bromo-3-iodo-2-methoxypyrazolo[1,5-a]pyrimidine?
The InChIKey is PXICRCBTWBIKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrIN3O/c1-13-7-5(9)6-10-2-4(8)3-12(6)11-7/h2-3H,1H3.
What are the key properties of 6-bromo-3-iodo-2-methoxypyrazolo[1,5-a]pyrimidine?
6-bromo-3-iodo-2-methoxypyrazolo[1,5-a]pyrimidine has a molecular weight of 353.95 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-iodo-2-methoxypyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 126839428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).