3-[difluoro(iodo)methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole

C7H7F2IN2O — CID 71101167

IUPAC3-[difluoro(iodo)methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
SMILESFC(F)(I)c1n[nH]c2c1COCC2
InChIInChI=1S/C7H7F2IN2O/c8-7(9,10)6-4-3-13-2-1-5(4)11-12-6/h1-3H2,(H,11,12)
InChIKeyWXBGLNZYQWYYFA-UHFFFAOYSA-N
MW300.05 g/mol
LogP1.97
Rot. Bonds1

About 3-[difluoro(iodo)methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole

3-[difluoro(iodo)methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole (PubChem CID 71101167) has the molecular formula C7H7F2IN2O and a molecular weight of 300.05 g/mol. Its IUPAC name is 3-[difluoro(iodo)methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole.

Molecular Properties

Compound Name3-[difluoro(iodo)methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
PubChem CID71101167
Molecular FormulaC7H7F2IN2O
Molecular Weight300.05 g/mol
Exact Mass299.96
IUPAC Name3-[difluoro(iodo)methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
SMILESFC(F)(I)c1n[nH]c2c1COCC2
InChIInChI=1S/C7H7F2IN2O/c8-7(9,10)6-4-3-13-2-1-5(4)11-12-6/h1-3H2,(H,11,12)
InChIKeyWXBGLNZYQWYYFA-UHFFFAOYSA-N
XLogP1.97
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.05
LogP ≤ 51.97
H-Bond Donors ≤ 51
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]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
The IUPAC name of 3-[difluoro(iodo)methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole (CID 71101167) is 3-[difluoro(iodo)methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole.
What is the SMILES notation for 3-[difluoro(iodo)methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
The canonical SMILES for 3-[difluoro(iodo)methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole is FC(F)(I)c1n[nH]c2c1COCC2.
What is the InChIKey of 3-[difluoro(iodo)methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
The InChIKey is WXBGLNZYQWYYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2IN2O/c8-7(9,10)6-4-3-13-2-1-5(4)11-12-6/h1-3H2,(H,11,12).
What are the key properties of 3-[difluoro(iodo)methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
3-[difluoro(iodo)methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole has a molecular weight of 300.05 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(iodo)methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole is sourced from PubChem (CID 71101167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).