3-fluoro-4-iodo-5-methyl-1H-pyrazole

C4H4FIN2 — CID 138494866

IUPAC3-fluoro-4-iodo-5-methyl-1H-pyrazole
SMILESCc1[nH]nc(F)c1I
InChIInChI=1S/C4H4FIN2/c1-2-3(6)4(5)8-7-2/h1H3,(H,7,8)
InChIKeyPLGVKENTPWXKQP-UHFFFAOYSA-N
MW225.99 g/mol
LogP1.46
Rot. Bonds

About 3-fluoro-4-iodo-5-methyl-1H-pyrazole

3-fluoro-4-iodo-5-methyl-1H-pyrazole (PubChem CID 138494866) has the molecular formula C4H4FIN2 and a molecular weight of 225.99 g/mol. Its IUPAC name is 3-fluoro-4-iodo-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name3-fluoro-4-iodo-5-methyl-1H-pyrazole
PubChem CID138494866
Molecular FormulaC4H4FIN2
Molecular Weight225.99 g/mol
Exact Mass225.94
IUPAC Name3-fluoro-4-iodo-5-methyl-1H-pyrazole
SMILESCc1[nH]nc(F)c1I
InChIInChI=1S/C4H4FIN2/c1-2-3(6)4(5)8-7-2/h1H3,(H,7,8)
InChIKeyPLGVKENTPWXKQP-UHFFFAOYSA-N
XLogP1.46
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.99
LogP ≤ 51.46
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-fluoro-4-iodo-5-methyl-1H-pyrazole?
The IUPAC name of 3-fluoro-4-iodo-5-methyl-1H-pyrazole (CID 138494866) is 3-fluoro-4-iodo-5-methyl-1H-pyrazole.
What is the SMILES notation for 3-fluoro-4-iodo-5-methyl-1H-pyrazole?
The canonical SMILES for 3-fluoro-4-iodo-5-methyl-1H-pyrazole is Cc1[nH]nc(F)c1I.
What is the InChIKey of 3-fluoro-4-iodo-5-methyl-1H-pyrazole?
The InChIKey is PLGVKENTPWXKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4FIN2/c1-2-3(6)4(5)8-7-2/h1H3,(H,7,8).
What are the key properties of 3-fluoro-4-iodo-5-methyl-1H-pyrazole?
3-fluoro-4-iodo-5-methyl-1H-pyrazole has a molecular weight of 225.99 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-iodo-5-methyl-1H-pyrazole is sourced from PubChem (CID 138494866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).