5-iodo-1H-pyrazole-4-carbaldehyde

C4H3IN2O — CID 88897470

IUPAC5-iodo-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1cn[nH]c1I
InChIInChI=1S/C4H3IN2O/c5-4-3(2-8)1-6-7-4/h1-2H,(H,6,7)
InChIKeyTUMHSOKXPNPEST-UHFFFAOYSA-N
MW221.99 g/mol
LogP0.83
Rot. Bonds1

About 5-iodo-1H-pyrazole-4-carbaldehyde

5-iodo-1H-pyrazole-4-carbaldehyde (PubChem CID 88897470) has the molecular formula C4H3IN2O and a molecular weight of 221.99 g/mol. Its IUPAC name is 5-iodo-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-iodo-1H-pyrazole-4-carbaldehyde
PubChem CID88897470
Molecular FormulaC4H3IN2O
Molecular Weight221.99 g/mol
Exact Mass221.93
IUPAC Name5-iodo-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1cn[nH]c1I
InChIInChI=1S/C4H3IN2O/c5-4-3(2-8)1-6-7-4/h1-2H,(H,6,7)
InChIKeyTUMHSOKXPNPEST-UHFFFAOYSA-N
XLogP0.83
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.99
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-iodo-1H-pyrazole-4-carbaldehyde (CID 88897470) is 5-iodo-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-iodo-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-iodo-1H-pyrazole-4-carbaldehyde is O=Cc1cn[nH]c1I.
What is the InChIKey of 5-iodo-1H-pyrazole-4-carbaldehyde?
The InChIKey is TUMHSOKXPNPEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3IN2O/c5-4-3(2-8)1-6-7-4/h1-2H,(H,6,7).
What are the key properties of 5-iodo-1H-pyrazole-4-carbaldehyde?
5-iodo-1H-pyrazole-4-carbaldehyde has a molecular weight of 221.99 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 88897470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).