3-[difluoro(methyliodanuidyl)methyl]-1,4-dimethylpyrazole

C7H10F2IN2- — CID 22980790

IUPAC3-[difluoro(methyliodanuidyl)methyl]-1,4-dimethylpyrazole
SMILESC[I-]C(F)(F)c1nn(C)cc1C
InChIInChI=1S/C7H10F2IN2/c1-5-4-12(3)11-6(5)7(8,9)10-2/h4H,1-3H3/q-1
InChIKeyCOFIWQYIIGVOFS-UHFFFAOYSA-N
MW287.07 g/mol
LogP-1.50
Rot. Bonds2

About 3-[difluoro(methyliodanuidyl)methyl]-1,4-dimethylpyrazole

3-[difluoro(methyliodanuidyl)methyl]-1,4-dimethylpyrazole (PubChem CID 22980790) has the molecular formula C7H10F2IN2- and a molecular weight of 287.07 g/mol. Its IUPAC name is 3-[difluoro(methyliodanuidyl)methyl]-1,4-dimethylpyrazole.

Molecular Properties

Compound Name3-[difluoro(methyliodanuidyl)methyl]-1,4-dimethylpyrazole
PubChem CID22980790
Molecular FormulaC7H10F2IN2-
Molecular Weight287.07 g/mol
Exact Mass286.99
IUPAC Name3-[difluoro(methyliodanuidyl)methyl]-1,4-dimethylpyrazole
SMILESC[I-]C(F)(F)c1nn(C)cc1C
InChIInChI=1S/C7H10F2IN2/c1-5-4-12(3)11-6(5)7(8,9)10-2/h4H,1-3H3/q-1
InChIKeyCOFIWQYIIGVOFS-UHFFFAOYSA-N
XLogP-1.50
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.07
LogP ≤ 5-1.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(methyliodanuidyl)methyl]-1,4-dimethylpyrazole?
The IUPAC name of 3-[difluoro(methyliodanuidyl)methyl]-1,4-dimethylpyrazole (CID 22980790) is 3-[difluoro(methyliodanuidyl)methyl]-1,4-dimethylpyrazole.
What is the SMILES notation for 3-[difluoro(methyliodanuidyl)methyl]-1,4-dimethylpyrazole?
The canonical SMILES for 3-[difluoro(methyliodanuidyl)methyl]-1,4-dimethylpyrazole is C[I-]C(F)(F)c1nn(C)cc1C.
What is the InChIKey of 3-[difluoro(methyliodanuidyl)methyl]-1,4-dimethylpyrazole?
The InChIKey is COFIWQYIIGVOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2IN2/c1-5-4-12(3)11-6(5)7(8,9)10-2/h4H,1-3H3/q-1.
What are the key properties of 3-[difluoro(methyliodanuidyl)methyl]-1,4-dimethylpyrazole?
3-[difluoro(methyliodanuidyl)methyl]-1,4-dimethylpyrazole has a molecular weight of 287.07 g/mol, XLogP of -1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(methyliodanuidyl)methyl]-1,4-dimethylpyrazole is sourced from PubChem (CID 22980790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).