3-iodo-1-methylpyrazole

C4H5IN2 — CID 13334057

IUPAC3-iodo-1-methylpyrazole
SMILESCn1ccc(I)n1
InChIInChI=1S/C4H5IN2/c1-7-3-2-4(5)6-7/h2-3H,1H3
InChIKeySITJXRWLFQGWCB-UHFFFAOYSA-N
MW208.00 g/mol
LogP1.02
Rot. Bonds

About 3-iodo-1-methylpyrazole

3-iodo-1-methylpyrazole (PubChem CID 13334057) has the molecular formula C4H5IN2 and a molecular weight of 208.00 g/mol. Its IUPAC name is 3-iodo-1-methylpyrazole.

Molecular Properties

Compound Name3-iodo-1-methylpyrazole
PubChem CID13334057
Molecular FormulaC4H5IN2
Molecular Weight208.00 g/mol
Exact Mass207.95
IUPAC Name3-iodo-1-methylpyrazole
SMILESCn1ccc(I)n1
InChIInChI=1S/C4H5IN2/c1-7-3-2-4(5)6-7/h2-3H,1H3
InChIKeySITJXRWLFQGWCB-UHFFFAOYSA-N
XLogP1.02
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.00
LogP ≤ 51.02
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-iodo-1-methylpyrazole?
The IUPAC name of 3-iodo-1-methylpyrazole (CID 13334057) is 3-iodo-1-methylpyrazole.
What is the SMILES notation for 3-iodo-1-methylpyrazole?
The canonical SMILES for 3-iodo-1-methylpyrazole is Cn1ccc(I)n1.
What is the InChIKey of 3-iodo-1-methylpyrazole?
The InChIKey is SITJXRWLFQGWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5IN2/c1-7-3-2-4(5)6-7/h2-3H,1H3.
What are the key properties of 3-iodo-1-methylpyrazole?
3-iodo-1-methylpyrazole has a molecular weight of 208.00 g/mol, XLogP of 1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-methylpyrazole is sourced from PubChem (CID 13334057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).