5-iodo-1-methyl-3-(trifluoromethyl)pyrazole

C5H4F3IN2 — CID 86208055

IUPAC5-iodo-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)cc1I
InChIInChI=1S/C5H4F3IN2/c1-11-4(9)2-3(10-11)5(6,7)8/h2H,1H3
InChIKeySCJIXDIGFNQGEH-UHFFFAOYSA-N
MW276.00 g/mol
LogP2.04
Rot. Bonds

About 5-iodo-1-methyl-3-(trifluoromethyl)pyrazole

5-iodo-1-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 86208055) has the molecular formula C5H4F3IN2 and a molecular weight of 276.00 g/mol. Its IUPAC name is 5-iodo-1-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-iodo-1-methyl-3-(trifluoromethyl)pyrazole
PubChem CID86208055
Molecular FormulaC5H4F3IN2
Molecular Weight276.00 g/mol
Exact Mass275.94
IUPAC Name5-iodo-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)cc1I
InChIInChI=1S/C5H4F3IN2/c1-11-4(9)2-3(10-11)5(6,7)8/h2H,1H3
InChIKeySCJIXDIGFNQGEH-UHFFFAOYSA-N
XLogP2.04
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.00
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-iodo-1-methyl-3-(trifluoromethyl)pyrazole 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 5-iodo-1-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-iodo-1-methyl-3-(trifluoromethyl)pyrazole (CID 86208055) is 5-iodo-1-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-iodo-1-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-iodo-1-methyl-3-(trifluoromethyl)pyrazole is Cn1nc(C(F)(F)F)cc1I.
What is the InChIKey of 5-iodo-1-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is SCJIXDIGFNQGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3IN2/c1-11-4(9)2-3(10-11)5(6,7)8/h2H,1H3.
What are the key properties of 5-iodo-1-methyl-3-(trifluoromethyl)pyrazole?
5-iodo-1-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 276.00 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 86208055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).