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

C4H2F3IN2 — CID 71832991

IUPAC3-iodo-5-(trifluoromethyl)-1H-pyrazole
SMILESFC(F)(F)c1cc(I)n[nH]1
InChIInChI=1S/C4H2F3IN2/c5-4(6,7)2-1-3(8)10-9-2/h1H,(H,9,10)
InChIKeyYBXYQFSOMKXHDQ-UHFFFAOYSA-N
MW261.97 g/mol
LogP2.03
Rot. Bonds

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

3-iodo-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 71832991) has the molecular formula C4H2F3IN2 and a molecular weight of 261.97 g/mol. Its IUPAC name is 3-iodo-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-iodo-5-(trifluoromethyl)-1H-pyrazole
PubChem CID71832991
Molecular FormulaC4H2F3IN2
Molecular Weight261.97 g/mol
Exact Mass261.92
IUPAC Name3-iodo-5-(trifluoromethyl)-1H-pyrazole
SMILESFC(F)(F)c1cc(I)n[nH]1
InChIInChI=1S/C4H2F3IN2/c5-4(6,7)2-1-3(8)10-9-2/h1H,(H,9,10)
InChIKeyYBXYQFSOMKXHDQ-UHFFFAOYSA-N
XLogP2.03
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.97
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 3-iodo-5-(trifluoromethyl)-1H-pyrazole (CID 71832991) is 3-iodo-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 3-iodo-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 3-iodo-5-(trifluoromethyl)-1H-pyrazole is FC(F)(F)c1cc(I)n[nH]1.
What is the InChIKey of 3-iodo-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is YBXYQFSOMKXHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F3IN2/c5-4(6,7)2-1-3(8)10-9-2/h1H,(H,9,10).
What are the key properties of 3-iodo-5-(trifluoromethyl)-1H-pyrazole?
3-iodo-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 261.97 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 71832991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).