3-iodo-1-(oxan-2-yl)-4H-pyrazolo[4,3-b]pyridin-5-one

C11H12IN3O2 — CID 165127282

IUPAC3-iodo-1-(oxan-2-yl)-4H-pyrazolo[4,3-b]pyridin-5-one
SMILESO=c1ccc2c([nH]1)c(I)nn2C1CCCCO1
InChIInChI=1S/C11H12IN3O2/c12-11-10-7(4-5-8(16)13-10)15(14-11)9-3-1-2-6-17-9/h4-5,9H,1-3,6H2,(H,13,16)
InChIKeyTVMNUVQOBPZIMM-UHFFFAOYSA-N
MW345.14 g/mol
LogP2.03
Rot. Bonds1

About 3-iodo-1-(oxan-2-yl)-4H-pyrazolo[4,3-b]pyridin-5-one

3-iodo-1-(oxan-2-yl)-4H-pyrazolo[4,3-b]pyridin-5-one (PubChem CID 165127282) has the molecular formula C11H12IN3O2 and a molecular weight of 345.14 g/mol. Its IUPAC name is 3-iodo-1-(oxan-2-yl)-4H-pyrazolo[4,3-b]pyridin-5-one.

Molecular Properties

Compound Name3-iodo-1-(oxan-2-yl)-4H-pyrazolo[4,3-b]pyridin-5-one
PubChem CID165127282
Molecular FormulaC11H12IN3O2
Molecular Weight345.14 g/mol
Exact Mass345.00
IUPAC Name3-iodo-1-(oxan-2-yl)-4H-pyrazolo[4,3-b]pyridin-5-one
SMILESO=c1ccc2c([nH]1)c(I)nn2C1CCCCO1
InChIInChI=1S/C11H12IN3O2/c12-11-10-7(4-5-8(16)13-10)15(14-11)9-3-1-2-6-17-9/h4-5,9H,1-3,6H2,(H,13,16)
InChIKeyTVMNUVQOBPZIMM-UHFFFAOYSA-N
XLogP2.03
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.14
LogP ≤ 52.03
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-1-(oxan-2-yl)-4H-pyrazolo[4,3-b]pyridin-5-one?
The IUPAC name of 3-iodo-1-(oxan-2-yl)-4H-pyrazolo[4,3-b]pyridin-5-one (CID 165127282) is 3-iodo-1-(oxan-2-yl)-4H-pyrazolo[4,3-b]pyridin-5-one.
What is the SMILES notation for 3-iodo-1-(oxan-2-yl)-4H-pyrazolo[4,3-b]pyridin-5-one?
The canonical SMILES for 3-iodo-1-(oxan-2-yl)-4H-pyrazolo[4,3-b]pyridin-5-one is O=c1ccc2c([nH]1)c(I)nn2C1CCCCO1.
What is the InChIKey of 3-iodo-1-(oxan-2-yl)-4H-pyrazolo[4,3-b]pyridin-5-one?
The InChIKey is TVMNUVQOBPZIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12IN3O2/c12-11-10-7(4-5-8(16)13-10)15(14-11)9-3-1-2-6-17-9/h4-5,9H,1-3,6H2,(H,13,16).
What are the key properties of 3-iodo-1-(oxan-2-yl)-4H-pyrazolo[4,3-b]pyridin-5-one?
3-iodo-1-(oxan-2-yl)-4H-pyrazolo[4,3-b]pyridin-5-one has a molecular weight of 345.14 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-(oxan-2-yl)-4H-pyrazolo[4,3-b]pyridin-5-one is sourced from PubChem (CID 165127282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).