5-iodo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridazin-3-one

C11H13IN4O — CID 114553671

IUPAC5-iodo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridazin-3-one
SMILESCC(C)n1ccc(Cn2ncc(I)cc2=O)n1
InChIInChI=1S/C11H13IN4O/c1-8(2)15-4-3-10(14-15)7-16-11(17)5-9(12)6-13-16/h3-6,8H,7H2,1-2H3
InChIKeyIAKREXSKKAJMRM-UHFFFAOYSA-N
MW344.16 g/mol
LogP1.67
Rot. Bonds3

About 5-iodo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridazin-3-one

5-iodo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridazin-3-one (PubChem CID 114553671) has the molecular formula C11H13IN4O and a molecular weight of 344.16 g/mol. Its IUPAC name is 5-iodo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name5-iodo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridazin-3-one
PubChem CID114553671
Molecular FormulaC11H13IN4O
Molecular Weight344.16 g/mol
Exact Mass344.01
IUPAC Name5-iodo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridazin-3-one
SMILESCC(C)n1ccc(Cn2ncc(I)cc2=O)n1
InChIInChI=1S/C11H13IN4O/c1-8(2)15-4-3-10(14-15)7-16-11(17)5-9(12)6-13-16/h3-6,8H,7H2,1-2H3
InChIKeyIAKREXSKKAJMRM-UHFFFAOYSA-N
XLogP1.67
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridazin-3-one?
The IUPAC name of 5-iodo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridazin-3-one (CID 114553671) is 5-iodo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridazin-3-one.
What is the SMILES notation for 5-iodo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridazin-3-one?
The canonical SMILES for 5-iodo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridazin-3-one is CC(C)n1ccc(Cn2ncc(I)cc2=O)n1.
What is the InChIKey of 5-iodo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridazin-3-one?
The InChIKey is IAKREXSKKAJMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN4O/c1-8(2)15-4-3-10(14-15)7-16-11(17)5-9(12)6-13-16/h3-6,8H,7H2,1-2H3.
What are the key properties of 5-iodo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridazin-3-one?
5-iodo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridazin-3-one has a molecular weight of 344.16 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridazin-3-one is sourced from PubChem (CID 114553671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).