3-(4-iodo-3-methylpyrazol-1-yl)propanal

C7H9IN2O — CID 90289557

IUPAC3-(4-iodo-3-methylpyrazol-1-yl)propanal
SMILESCc1nn(CCC=O)cc1I
InChIInChI=1S/C7H9IN2O/c1-6-7(8)5-10(9-6)3-2-4-11/h4-5H,2-3H2,1H3
InChIKeyKXRIPRUJSVQXTI-UHFFFAOYSA-N
MW264.07 g/mol
LogP1.39
Rot. Bonds3

About 3-(4-iodo-3-methylpyrazol-1-yl)propanal

3-(4-iodo-3-methylpyrazol-1-yl)propanal (PubChem CID 90289557) has the molecular formula C7H9IN2O and a molecular weight of 264.07 g/mol. Its IUPAC name is 3-(4-iodo-3-methylpyrazol-1-yl)propanal.

Molecular Properties

Compound Name3-(4-iodo-3-methylpyrazol-1-yl)propanal
PubChem CID90289557
Molecular FormulaC7H9IN2O
Molecular Weight264.07 g/mol
Exact Mass263.98
IUPAC Name3-(4-iodo-3-methylpyrazol-1-yl)propanal
SMILESCc1nn(CCC=O)cc1I
InChIInChI=1S/C7H9IN2O/c1-6-7(8)5-10(9-6)3-2-4-11/h4-5H,2-3H2,1H3
InChIKeyKXRIPRUJSVQXTI-UHFFFAOYSA-N
XLogP1.39
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.07
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-iodo-3-methylpyrazol-1-yl)propanal?
The IUPAC name of 3-(4-iodo-3-methylpyrazol-1-yl)propanal (CID 90289557) is 3-(4-iodo-3-methylpyrazol-1-yl)propanal.
What is the SMILES notation for 3-(4-iodo-3-methylpyrazol-1-yl)propanal?
The canonical SMILES for 3-(4-iodo-3-methylpyrazol-1-yl)propanal is Cc1nn(CCC=O)cc1I.
What is the InChIKey of 3-(4-iodo-3-methylpyrazol-1-yl)propanal?
The InChIKey is KXRIPRUJSVQXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IN2O/c1-6-7(8)5-10(9-6)3-2-4-11/h4-5H,2-3H2,1H3.
What are the key properties of 3-(4-iodo-3-methylpyrazol-1-yl)propanal?
3-(4-iodo-3-methylpyrazol-1-yl)propanal has a molecular weight of 264.07 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodo-3-methylpyrazol-1-yl)propanal is sourced from PubChem (CID 90289557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).