(4R,6S)-2-(difluoromethylsulfonyl)-4-fluoro-6-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole

C8H9F3N2O2S — CID 138605523

IUPAC(4R,6S)-2-(difluoromethylsulfonyl)-4-fluoro-6-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
SMILESC[C@H]1C[C@@H](F)c2cc(S(=O)(=O)C(F)F)nn21
InChIInChI=1S/C8H9F3N2O2S/c1-4-2-5(9)6-3-7(12-13(4)6)16(14,15)8(10)11/h3-5,8H,2H2,1H3/t4-,5+/m0/s1
InChIKeyUBYXHPBAIWSOEH-CRCLSJGQSA-N
MW254.23 g/mol
LogP1.85
Rot. Bonds2

About (4R,6S)-2-(difluoromethylsulfonyl)-4-fluoro-6-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole

(4R,6S)-2-(difluoromethylsulfonyl)-4-fluoro-6-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (PubChem CID 138605523) has the molecular formula C8H9F3N2O2S and a molecular weight of 254.23 g/mol. Its IUPAC name is (4R,6S)-2-(difluoromethylsulfonyl)-4-fluoro-6-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.

Molecular Properties

Compound Name(4R,6S)-2-(difluoromethylsulfonyl)-4-fluoro-6-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
PubChem CID138605523
Molecular FormulaC8H9F3N2O2S
Molecular Weight254.23 g/mol
Exact Mass254.03
IUPAC Name(4R,6S)-2-(difluoromethylsulfonyl)-4-fluoro-6-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
SMILESC[C@H]1C[C@@H](F)c2cc(S(=O)(=O)C(F)F)nn21
InChIInChI=1S/C8H9F3N2O2S/c1-4-2-5(9)6-3-7(12-13(4)6)16(14,15)8(10)11/h3-5,8H,2H2,1H3/t4-,5+/m0/s1
InChIKeyUBYXHPBAIWSOEH-CRCLSJGQSA-N
XLogP1.85
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-2-(difluoromethylsulfonyl)-4-fluoro-6-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The IUPAC name of (4R,6S)-2-(difluoromethylsulfonyl)-4-fluoro-6-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (CID 138605523) is (4R,6S)-2-(difluoromethylsulfonyl)-4-fluoro-6-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.
What is the SMILES notation for (4R,6S)-2-(difluoromethylsulfonyl)-4-fluoro-6-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The canonical SMILES for (4R,6S)-2-(difluoromethylsulfonyl)-4-fluoro-6-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is C[C@H]1C[C@@H](F)c2cc(S(=O)(=O)C(F)F)nn21.
What is the InChIKey of (4R,6S)-2-(difluoromethylsulfonyl)-4-fluoro-6-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The InChIKey is UBYXHPBAIWSOEH-CRCLSJGQSA-N. The full InChI is InChI=1S/C8H9F3N2O2S/c1-4-2-5(9)6-3-7(12-13(4)6)16(14,15)8(10)11/h3-5,8H,2H2,1H3/t4-,5+/m0/s1.
What are the key properties of (4R,6S)-2-(difluoromethylsulfonyl)-4-fluoro-6-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
(4R,6S)-2-(difluoromethylsulfonyl)-4-fluoro-6-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole has a molecular weight of 254.23 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-2-(difluoromethylsulfonyl)-4-fluoro-6-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is sourced from PubChem (CID 138605523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).