4-iodo-1-methylpyrazole-3-carboxylic acid

C5H5IN2O2 — CID 619777

IUPAC4-iodo-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(I)c(C(=O)O)n1
InChIInChI=1S/C5H5IN2O2/c1-8-2-3(6)4(7-8)5(9)10/h2H,1H3,(H,9,10)
InChIKeyUQPXGRAYQOWZOD-UHFFFAOYSA-N
MW252.01 g/mol
LogP0.72
Rot. Bonds1

About 4-iodo-1-methylpyrazole-3-carboxylic acid

4-iodo-1-methylpyrazole-3-carboxylic acid (PubChem CID 619777) has the molecular formula C5H5IN2O2 and a molecular weight of 252.01 g/mol. Its IUPAC name is 4-iodo-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-iodo-1-methylpyrazole-3-carboxylic acid
PubChem CID619777
Molecular FormulaC5H5IN2O2
Molecular Weight252.01 g/mol
Exact Mass251.94
IUPAC Name4-iodo-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(I)c(C(=O)O)n1
InChIInChI=1S/C5H5IN2O2/c1-8-2-3(6)4(7-8)5(9)10/h2H,1H3,(H,9,10)
InChIKeyUQPXGRAYQOWZOD-UHFFFAOYSA-N
XLogP0.72
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.01
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-iodo-1-methylpyrazole-3-carboxylic acid (CID 619777) is 4-iodo-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-iodo-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-iodo-1-methylpyrazole-3-carboxylic acid is Cn1cc(I)c(C(=O)O)n1.
What is the InChIKey of 4-iodo-1-methylpyrazole-3-carboxylic acid?
The InChIKey is UQPXGRAYQOWZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5IN2O2/c1-8-2-3(6)4(7-8)5(9)10/h2H,1H3,(H,9,10).
What are the key properties of 4-iodo-1-methylpyrazole-3-carboxylic acid?
4-iodo-1-methylpyrazole-3-carboxylic acid has a molecular weight of 252.01 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 619777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).