3,4-diiodo-1-methylpyrazole

C4H4I2N2 — CID 12563623

IUPAC3,4-diiodo-1-methylpyrazole
SMILESCn1cc(I)c(I)n1
InChIInChI=1S/C4H4I2N2/c1-8-2-3(5)4(6)7-8/h2H,1H3
InChIKeyGTDCDEZXWPRBFI-UHFFFAOYSA-N
MW333.90 g/mol
LogP1.63
Rot. Bonds

About 3,4-diiodo-1-methylpyrazole

3,4-diiodo-1-methylpyrazole (PubChem CID 12563623) has the molecular formula C4H4I2N2 and a molecular weight of 333.90 g/mol. Its IUPAC name is 3,4-diiodo-1-methylpyrazole.

Molecular Properties

Compound Name3,4-diiodo-1-methylpyrazole
PubChem CID12563623
Molecular FormulaC4H4I2N2
Molecular Weight333.90 g/mol
Exact Mass333.85
IUPAC Name3,4-diiodo-1-methylpyrazole
SMILESCn1cc(I)c(I)n1
InChIInChI=1S/C4H4I2N2/c1-8-2-3(5)4(6)7-8/h2H,1H3
InChIKeyGTDCDEZXWPRBFI-UHFFFAOYSA-N
XLogP1.63
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.90
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-diiodo-1-methylpyrazole?
The IUPAC name of 3,4-diiodo-1-methylpyrazole (CID 12563623) is 3,4-diiodo-1-methylpyrazole.
What is the SMILES notation for 3,4-diiodo-1-methylpyrazole?
The canonical SMILES for 3,4-diiodo-1-methylpyrazole is Cn1cc(I)c(I)n1.
What is the InChIKey of 3,4-diiodo-1-methylpyrazole?
The InChIKey is GTDCDEZXWPRBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4I2N2/c1-8-2-3(5)4(6)7-8/h2H,1H3.
What are the key properties of 3,4-diiodo-1-methylpyrazole?
3,4-diiodo-1-methylpyrazole has a molecular weight of 333.90 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diiodo-1-methylpyrazole is sourced from PubChem (CID 12563623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).