4-iodo-1-methylpyrazole-3,5-dicarboxylic acid

C6H5IN2O4 — CID 12563626

IUPAC4-iodo-1-methylpyrazole-3,5-dicarboxylic acid
SMILESCn1nc(C(=O)O)c(I)c1C(=O)O
InChIInChI=1S/C6H5IN2O4/c1-9-4(6(12)13)2(7)3(8-9)5(10)11/h1H3,(H,10,11)(H,12,13)
InChIKeyMUWLPASDLVIRHG-UHFFFAOYSA-N
MW296.02 g/mol
LogP0.42
Rot. Bonds2

About 4-iodo-1-methylpyrazole-3,5-dicarboxylic acid

4-iodo-1-methylpyrazole-3,5-dicarboxylic acid (PubChem CID 12563626) has the molecular formula C6H5IN2O4 and a molecular weight of 296.02 g/mol. Its IUPAC name is 4-iodo-1-methylpyrazole-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-iodo-1-methylpyrazole-3,5-dicarboxylic acid
PubChem CID12563626
Molecular FormulaC6H5IN2O4
Molecular Weight296.02 g/mol
Exact Mass295.93
IUPAC Name4-iodo-1-methylpyrazole-3,5-dicarboxylic acid
SMILESCn1nc(C(=O)O)c(I)c1C(=O)O
InChIInChI=1S/C6H5IN2O4/c1-9-4(6(12)13)2(7)3(8-9)5(10)11/h1H3,(H,10,11)(H,12,13)
InChIKeyMUWLPASDLVIRHG-UHFFFAOYSA-N
XLogP0.42
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.02
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-3,5-dicarboxylic acid?
The IUPAC name of 4-iodo-1-methylpyrazole-3,5-dicarboxylic acid (CID 12563626) is 4-iodo-1-methylpyrazole-3,5-dicarboxylic acid.
What is the SMILES notation for 4-iodo-1-methylpyrazole-3,5-dicarboxylic acid?
The canonical SMILES for 4-iodo-1-methylpyrazole-3,5-dicarboxylic acid is Cn1nc(C(=O)O)c(I)c1C(=O)O.
What is the InChIKey of 4-iodo-1-methylpyrazole-3,5-dicarboxylic acid?
The InChIKey is MUWLPASDLVIRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5IN2O4/c1-9-4(6(12)13)2(7)3(8-9)5(10)11/h1H3,(H,10,11)(H,12,13).
What are the key properties of 4-iodo-1-methylpyrazole-3,5-dicarboxylic acid?
4-iodo-1-methylpyrazole-3,5-dicarboxylic acid has a molecular weight of 296.02 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-methylpyrazole-3,5-dicarboxylic acid is sourced from PubChem (CID 12563626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).