1-iodo-3-methylpyrazole

C4H5IN2 — CID 67613791

IUPAC1-iodo-3-methylpyrazole
SMILESCc1ccn(I)n1
InChIInChI=1S/C4H5IN2/c1-4-2-3-7(5)6-4/h2-3H,1H3
InChIKeyQENRQCQTAAWTGJ-UHFFFAOYSA-N
MW208.00 g/mol
LogP1.39
Rot. Bonds

About 1-iodo-3-methylpyrazole

1-iodo-3-methylpyrazole (PubChem CID 67613791) has the molecular formula C4H5IN2 and a molecular weight of 208.00 g/mol. Its IUPAC name is 1-iodo-3-methylpyrazole.

Molecular Properties

Compound Name1-iodo-3-methylpyrazole
PubChem CID67613791
Molecular FormulaC4H5IN2
Molecular Weight208.00 g/mol
Exact Mass207.95
IUPAC Name1-iodo-3-methylpyrazole
SMILESCc1ccn(I)n1
InChIInChI=1S/C4H5IN2/c1-4-2-3-7(5)6-4/h2-3H,1H3
InChIKeyQENRQCQTAAWTGJ-UHFFFAOYSA-N
XLogP1.39
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 ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-iodo-3-methylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-methylpyrazole?
The IUPAC name of 1-iodo-3-methylpyrazole (CID 67613791) is 1-iodo-3-methylpyrazole.
What is the SMILES notation for 1-iodo-3-methylpyrazole?
The canonical SMILES for 1-iodo-3-methylpyrazole is Cc1ccn(I)n1.
What is the InChIKey of 1-iodo-3-methylpyrazole?
The InChIKey is QENRQCQTAAWTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5IN2/c1-4-2-3-7(5)6-4/h2-3H,1H3.
What are the key properties of 1-iodo-3-methylpyrazole?
1-iodo-3-methylpyrazole has a molecular weight of 208.00 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-methylpyrazole is sourced from PubChem (CID 67613791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).