5-iodo-1-methylpyrazole-3-carbaldehyde

C5H5IN2O — CID 134523735

IUPAC5-iodo-1-methylpyrazole-3-carbaldehyde
SMILESCn1nc(C=O)cc1I
InChIInChI=1S/C5H5IN2O/c1-8-5(6)2-4(3-9)7-8/h2-3H,1H3
InChIKeyRGPRIZFGSZUXSI-UHFFFAOYSA-N
MW236.01 g/mol
LogP0.84
Rot. Bonds1

About 5-iodo-1-methylpyrazole-3-carbaldehyde

5-iodo-1-methylpyrazole-3-carbaldehyde (PubChem CID 134523735) has the molecular formula C5H5IN2O and a molecular weight of 236.01 g/mol. Its IUPAC name is 5-iodo-1-methylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name5-iodo-1-methylpyrazole-3-carbaldehyde
PubChem CID134523735
Molecular FormulaC5H5IN2O
Molecular Weight236.01 g/mol
Exact Mass235.94
IUPAC Name5-iodo-1-methylpyrazole-3-carbaldehyde
SMILESCn1nc(C=O)cc1I
InChIInChI=1S/C5H5IN2O/c1-8-5(6)2-4(3-9)7-8/h2-3H,1H3
InChIKeyRGPRIZFGSZUXSI-UHFFFAOYSA-N
XLogP0.84
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.01
LogP ≤ 50.84
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 5-iodo-1-methylpyrazole-3-carbaldehyde?
The IUPAC name of 5-iodo-1-methylpyrazole-3-carbaldehyde (CID 134523735) is 5-iodo-1-methylpyrazole-3-carbaldehyde.
What is the SMILES notation for 5-iodo-1-methylpyrazole-3-carbaldehyde?
The canonical SMILES for 5-iodo-1-methylpyrazole-3-carbaldehyde is Cn1nc(C=O)cc1I.
What is the InChIKey of 5-iodo-1-methylpyrazole-3-carbaldehyde?
The InChIKey is RGPRIZFGSZUXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5IN2O/c1-8-5(6)2-4(3-9)7-8/h2-3H,1H3.
What are the key properties of 5-iodo-1-methylpyrazole-3-carbaldehyde?
5-iodo-1-methylpyrazole-3-carbaldehyde has a molecular weight of 236.01 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1-methylpyrazole-3-carbaldehyde is sourced from PubChem (CID 134523735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).