3-[difluoro(iodo)methyl]-1-[(3,4-difluorophenyl)methyl]-4,5-dimethylpyrazole

C13H11F4IN2 — CID 163921915

IUPAC3-[difluoro(iodo)methyl]-1-[(3,4-difluorophenyl)methyl]-4,5-dimethylpyrazole
SMILESCc1c(C(F)(F)I)nn(Cc2ccc(F)c(F)c2)c1C
InChIInChI=1S/C13H11F4IN2/c1-7-8(2)20(19-12(7)13(16,17)18)6-9-3-4-10(14)11(15)5-9/h3-5H,6H2,1-2H3
InChIKeyRBCUSLKGNNTKEB-UHFFFAOYSA-N
MW398.14 g/mol
LogP4.31
Rot. Bonds3

About 3-[difluoro(iodo)methyl]-1-[(3,4-difluorophenyl)methyl]-4,5-dimethylpyrazole

3-[difluoro(iodo)methyl]-1-[(3,4-difluorophenyl)methyl]-4,5-dimethylpyrazole (PubChem CID 163921915) has the molecular formula C13H11F4IN2 and a molecular weight of 398.14 g/mol. Its IUPAC name is 3-[difluoro(iodo)methyl]-1-[(3,4-difluorophenyl)methyl]-4,5-dimethylpyrazole.

Molecular Properties

Compound Name3-[difluoro(iodo)methyl]-1-[(3,4-difluorophenyl)methyl]-4,5-dimethylpyrazole
PubChem CID163921915
Molecular FormulaC13H11F4IN2
Molecular Weight398.14 g/mol
Exact Mass397.99
IUPAC Name3-[difluoro(iodo)methyl]-1-[(3,4-difluorophenyl)methyl]-4,5-dimethylpyrazole
SMILESCc1c(C(F)(F)I)nn(Cc2ccc(F)c(F)c2)c1C
InChIInChI=1S/C13H11F4IN2/c1-7-8(2)20(19-12(7)13(16,17)18)6-9-3-4-10(14)11(15)5-9/h3-5H,6H2,1-2H3
InChIKeyRBCUSLKGNNTKEB-UHFFFAOYSA-N
XLogP4.31
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.14
LogP ≤ 54.31
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(iodo)methyl]-1-[(3,4-difluorophenyl)methyl]-4,5-dimethylpyrazole?
The IUPAC name of 3-[difluoro(iodo)methyl]-1-[(3,4-difluorophenyl)methyl]-4,5-dimethylpyrazole (CID 163921915) is 3-[difluoro(iodo)methyl]-1-[(3,4-difluorophenyl)methyl]-4,5-dimethylpyrazole.
What is the SMILES notation for 3-[difluoro(iodo)methyl]-1-[(3,4-difluorophenyl)methyl]-4,5-dimethylpyrazole?
The canonical SMILES for 3-[difluoro(iodo)methyl]-1-[(3,4-difluorophenyl)methyl]-4,5-dimethylpyrazole is Cc1c(C(F)(F)I)nn(Cc2ccc(F)c(F)c2)c1C.
What is the InChIKey of 3-[difluoro(iodo)methyl]-1-[(3,4-difluorophenyl)methyl]-4,5-dimethylpyrazole?
The InChIKey is RBCUSLKGNNTKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4IN2/c1-7-8(2)20(19-12(7)13(16,17)18)6-9-3-4-10(14)11(15)5-9/h3-5H,6H2,1-2H3.
What are the key properties of 3-[difluoro(iodo)methyl]-1-[(3,4-difluorophenyl)methyl]-4,5-dimethylpyrazole?
3-[difluoro(iodo)methyl]-1-[(3,4-difluorophenyl)methyl]-4,5-dimethylpyrazole has a molecular weight of 398.14 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(iodo)methyl]-1-[(3,4-difluorophenyl)methyl]-4,5-dimethylpyrazole is sourced from PubChem (CID 163921915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).