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

C13H11F3N2O2S — CID 138586081

IUPAC(4R,6R)-2-(difluoromethylsulfonyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
SMILESO=S(=O)(c1cc2n(n1)[C@@H](c1ccccc1)C[C@H]2F)C(F)F
InChIInChI=1S/C13H11F3N2O2S/c14-9-6-10(8-4-2-1-3-5-8)18-11(9)7-12(17-18)21(19,20)13(15)16/h1-5,7,9-10,13H,6H2/t9-,10-/m1/s1
InChIKeyVJWMTJHXXQBLMY-NXEZZACHSA-N
MW316.30 g/mol
LogP2.88
Rot. Bonds3

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

(4R,6R)-2-(difluoromethylsulfonyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (PubChem CID 138586081) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is (4R,6R)-2-(difluoromethylsulfonyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.

Molecular Properties

Compound Name(4R,6R)-2-(difluoromethylsulfonyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
PubChem CID138586081
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name(4R,6R)-2-(difluoromethylsulfonyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
SMILESO=S(=O)(c1cc2n(n1)[C@@H](c1ccccc1)C[C@H]2F)C(F)F
InChIInChI=1S/C13H11F3N2O2S/c14-9-6-10(8-4-2-1-3-5-8)18-11(9)7-12(17-18)21(19,20)13(15)16/h1-5,7,9-10,13H,6H2/t9-,10-/m1/s1
InChIKeyVJWMTJHXXQBLMY-NXEZZACHSA-N
XLogP2.88
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-2-(difluoromethylsulfonyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The IUPAC name of (4R,6R)-2-(difluoromethylsulfonyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (CID 138586081) is (4R,6R)-2-(difluoromethylsulfonyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.
What is the SMILES notation for (4R,6R)-2-(difluoromethylsulfonyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The canonical SMILES for (4R,6R)-2-(difluoromethylsulfonyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is O=S(=O)(c1cc2n(n1)[C@@H](c1ccccc1)C[C@H]2F)C(F)F.
What is the InChIKey of (4R,6R)-2-(difluoromethylsulfonyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The InChIKey is VJWMTJHXXQBLMY-NXEZZACHSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c14-9-6-10(8-4-2-1-3-5-8)18-11(9)7-12(17-18)21(19,20)13(15)16/h1-5,7,9-10,13H,6H2/t9-,10-/m1/s1.
What are the key properties of (4R,6R)-2-(difluoromethylsulfonyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
(4R,6R)-2-(difluoromethylsulfonyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole has a molecular weight of 316.30 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-2-(difluoromethylsulfonyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is sourced from PubChem (CID 138586081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).