4-iodo-1,3,5-trimethylpyrazole

C6H9IN2 — CID 616702

IUPAC4-iodo-1,3,5-trimethylpyrazole
SMILESCc1nn(C)c(C)c1I
InChIInChI=1S/C6H9IN2/c1-4-6(7)5(2)9(3)8-4/h1-3H3
InChIKeyRUOGLHMRBURIEQ-UHFFFAOYSA-N
MW236.06 g/mol
LogP1.64
Rot. Bonds

About 4-iodo-1,3,5-trimethylpyrazole

4-iodo-1,3,5-trimethylpyrazole (PubChem CID 616702) has the molecular formula C6H9IN2 and a molecular weight of 236.06 g/mol. Its IUPAC name is 4-iodo-1,3,5-trimethylpyrazole.

Molecular Properties

Compound Name4-iodo-1,3,5-trimethylpyrazole
PubChem CID616702
Molecular FormulaC6H9IN2
Molecular Weight236.06 g/mol
Exact Mass235.98
IUPAC Name4-iodo-1,3,5-trimethylpyrazole
SMILESCc1nn(C)c(C)c1I
InChIInChI=1S/C6H9IN2/c1-4-6(7)5(2)9(3)8-4/h1-3H3
InChIKeyRUOGLHMRBURIEQ-UHFFFAOYSA-N
XLogP1.64
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.06
LogP ≤ 51.64
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 4-iodo-1,3,5-trimethylpyrazole?
The IUPAC name of 4-iodo-1,3,5-trimethylpyrazole (CID 616702) is 4-iodo-1,3,5-trimethylpyrazole.
What is the SMILES notation for 4-iodo-1,3,5-trimethylpyrazole?
The canonical SMILES for 4-iodo-1,3,5-trimethylpyrazole is Cc1nn(C)c(C)c1I.
What is the InChIKey of 4-iodo-1,3,5-trimethylpyrazole?
The InChIKey is RUOGLHMRBURIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9IN2/c1-4-6(7)5(2)9(3)8-4/h1-3H3.
What are the key properties of 4-iodo-1,3,5-trimethylpyrazole?
4-iodo-1,3,5-trimethylpyrazole has a molecular weight of 236.06 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1,3,5-trimethylpyrazole is sourced from PubChem (CID 616702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).