4-bromo-3-iodopyrazolo[1,5-a]pyridin-6-ol;1-(4-bromo-3-iodopyrazolo[1,5-a]pyridin-6-yl)oxy-2-methylpropan-2-ol;2,2-dimethyloxirane

C22H24Br2I2N4O4 — CID 167667351

IUPAC4-bromo-3-iodopyrazolo[1,5-a]pyridin-6-ol;1-(4-bromo-3-iodopyrazolo[1,5-a]pyridin-6-yl)oxy-2-methylpropan-2-ol;2,2-dimethyloxirane
SMILESCC(C)(O)COc1cc(Br)c2c(I)cnn2c1.CC1(C)CO1.Oc1cc(Br)c2c(I)cnn2c1
InChIInChI=1S/C11H12BrIN2O2.C7H4BrIN2O.C4H8O/c1-11(2,16)6-17-7-3-8(12)10-9(13)4-14-15(10)5-7;8-5-1-4(12)3-11-7(5)6(9)2-10-11;1-4(2)3-5-4/h3-5,16H,6H2,1-2H3;1-3,12H;3H2,1-2H3
InChIKeySVGXRLKKBAMMBR-UHFFFAOYSA-N
MW822.07 g/mol
LogP6.05
Rot. Bonds3

About 4-bromo-3-iodopyrazolo[1,5-a]pyridin-6-ol;1-(4-bromo-3-iodopyrazolo[1,5-a]pyridin-6-yl)oxy-2-methylpropan-2-ol;2,2-dimethyloxirane

4-bromo-3-iodopyrazolo[1,5-a]pyridin-6-ol;1-(4-bromo-3-iodopyrazolo[1,5-a]pyridin-6-yl)oxy-2-methylpropan-2-ol;2,2-dimethyloxirane (PubChem CID 167667351) has the molecular formula C22H24Br2I2N4O4 and a molecular weight of 822.07 g/mol. Its IUPAC name is 4-bromo-3-iodopyrazolo[1,5-a]pyridin-6-ol;1-(4-bromo-3-iodopyrazolo[1,5-a]pyridin-6-yl)oxy-2-methylpropan-2-ol;2,2-dimethyloxirane.

Molecular Properties

Compound Name4-bromo-3-iodopyrazolo[1,5-a]pyridin-6-ol;1-(4-bromo-3-iodopyrazolo[1,5-a]pyridin-6-yl)oxy-2-methylpropan-2-ol;2,2-dimethyloxirane
PubChem CID167667351
Molecular FormulaC22H24Br2I2N4O4
Molecular Weight822.07 g/mol
Exact Mass819.83
IUPAC Name4-bromo-3-iodopyrazolo[1,5-a]pyridin-6-ol;1-(4-bromo-3-iodopyrazolo[1,5-a]pyridin-6-yl)oxy-2-methylpropan-2-ol;2,2-dimethyloxirane
SMILESCC(C)(O)COc1cc(Br)c2c(I)cnn2c1.CC1(C)CO1.Oc1cc(Br)c2c(I)cnn2c1
InChIInChI=1S/C11H12BrIN2O2.C7H4BrIN2O.C4H8O/c1-11(2,16)6-17-7-3-8(12)10-9(13)4-14-15(10)5-7;8-5-1-4(12)3-11-7(5)6(9)2-10-11;1-4(2)3-5-4/h3-5,16H,6H2,1-2H3;1-3,12H;3H2,1-2H3
InChIKeySVGXRLKKBAMMBR-UHFFFAOYSA-N
XLogP6.05
TPSA96.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.07
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-iodopyrazolo[1,5-a]pyridin-6-ol;1-(4-bromo-3-iodopyrazolo[1,5-a]pyridin-6-yl)oxy-2-methylpropan-2-ol;2,2-dimethyloxirane?
The IUPAC name of 4-bromo-3-iodopyrazolo[1,5-a]pyridin-6-ol;1-(4-bromo-3-iodopyrazolo[1,5-a]pyridin-6-yl)oxy-2-methylpropan-2-ol;2,2-dimethyloxirane (CID 167667351) is 4-bromo-3-iodopyrazolo[1,5-a]pyridin-6-ol;1-(4-bromo-3-iodopyrazolo[1,5-a]pyridin-6-yl)oxy-2-methylpropan-2-ol;2,2-dimethyloxirane.
What is the SMILES notation for 4-bromo-3-iodopyrazolo[1,5-a]pyridin-6-ol;1-(4-bromo-3-iodopyrazolo[1,5-a]pyridin-6-yl)oxy-2-methylpropan-2-ol;2,2-dimethyloxirane?
The canonical SMILES for 4-bromo-3-iodopyrazolo[1,5-a]pyridin-6-ol;1-(4-bromo-3-iodopyrazolo[1,5-a]pyridin-6-yl)oxy-2-methylpropan-2-ol;2,2-dimethyloxirane is CC(C)(O)COc1cc(Br)c2c(I)cnn2c1.CC1(C)CO1.Oc1cc(Br)c2c(I)cnn2c1.
What is the InChIKey of 4-bromo-3-iodopyrazolo[1,5-a]pyridin-6-ol;1-(4-bromo-3-iodopyrazolo[1,5-a]pyridin-6-yl)oxy-2-methylpropan-2-ol;2,2-dimethyloxirane?
The InChIKey is SVGXRLKKBAMMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrIN2O2.C7H4BrIN2O.C4H8O/c1-11(2,16)6-17-7-3-8(12)10-9(13)4-14-15(10)5-7;8-5-1-4(12)3-11-7(5)6(9)2-10-11;1-4(2)3-5-4/h3-5,16H,6H2,1-2H3;1-3,12H;3H2,1-2H3.
What are the key properties of 4-bromo-3-iodopyrazolo[1,5-a]pyridin-6-ol;1-(4-bromo-3-iodopyrazolo[1,5-a]pyridin-6-yl)oxy-2-methylpropan-2-ol;2,2-dimethyloxirane?
4-bromo-3-iodopyrazolo[1,5-a]pyridin-6-ol;1-(4-bromo-3-iodopyrazolo[1,5-a]pyridin-6-yl)oxy-2-methylpropan-2-ol;2,2-dimethyloxirane has a molecular weight of 822.07 g/mol, XLogP of 6.05, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-iodopyrazolo[1,5-a]pyridin-6-ol;1-(4-bromo-3-iodopyrazolo[1,5-a]pyridin-6-yl)oxy-2-methylpropan-2-ol;2,2-dimethyloxirane is sourced from PubChem (CID 167667351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).