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

C13H11F3N2S — CID 138586228

IUPAC(4R,6R)-2-(difluoromethylsulfanyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
SMILESFC(F)Sc1cc2n(n1)[C@@H](c1ccccc1)C[C@H]2F
InChIInChI=1S/C13H11F3N2S/c14-9-6-10(8-4-2-1-3-5-8)18-11(9)7-12(17-18)19-13(15)16/h1-5,7,9-10,13H,6H2/t9-,10-/m1/s1
InChIKeyHDVYANNOFJRHST-NXEZZACHSA-N
MW284.31 g/mol
LogP4.20
Rot. Bonds3

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

(4R,6R)-2-(difluoromethylsulfanyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (PubChem CID 138586228) has the molecular formula C13H11F3N2S and a molecular weight of 284.31 g/mol. Its IUPAC name is (4R,6R)-2-(difluoromethylsulfanyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.

Molecular Properties

Compound Name(4R,6R)-2-(difluoromethylsulfanyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
PubChem CID138586228
Molecular FormulaC13H11F3N2S
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC Name(4R,6R)-2-(difluoromethylsulfanyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
SMILESFC(F)Sc1cc2n(n1)[C@@H](c1ccccc1)C[C@H]2F
InChIInChI=1S/C13H11F3N2S/c14-9-6-10(8-4-2-1-3-5-8)18-11(9)7-12(17-18)19-13(15)16/h1-5,7,9-10,13H,6H2/t9-,10-/m1/s1
InChIKeyHDVYANNOFJRHST-NXEZZACHSA-N
XLogP4.20
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4R,6R)-2-(difluoromethylsulfanyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole with MolForge

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Related Compounds

(5S,7S)-7-fluoro-2-(1-fluoroethylsulfanyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138586198
2-(difluoromethylsulfanyl)-7-fluoro-5-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 170341337
(5S,7S)-2-[(R)-cyclopropyl(fluoro)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(5S,7S)-2-[(S)-cyclopropyl(fluoro)methyl]-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 159751772
(5S,7S)-7-fluoro-5-phenyl-2-propan-2-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138605517
(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-amine
CID 138543248
(5S,7R)-2-bromo-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 137408329
(5S,7S)-7-fluoro-2-[(1S)-1-fluoropropyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543223
(4S,6S)-4-fluoro-6-phenyl-1,4,5,6-tetrahydropyrrolo[1,2-b]pyrazole-2-thione
CID 138586240
7-fluoro-2-(1-fluoroethylsulfinyl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 142577270
(5S,7R)-2-tert-butyl-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 134571253
2-(2,2-difluorocyclopropyl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543296
1-[(5R,7R)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylpropan-1-one
CID 138504526

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-2-(difluoromethylsulfanyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The IUPAC name of (4R,6R)-2-(difluoromethylsulfanyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (CID 138586228) is (4R,6R)-2-(difluoromethylsulfanyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.
What is the SMILES notation for (4R,6R)-2-(difluoromethylsulfanyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The canonical SMILES for (4R,6R)-2-(difluoromethylsulfanyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is FC(F)Sc1cc2n(n1)[C@@H](c1ccccc1)C[C@H]2F.
What is the InChIKey of (4R,6R)-2-(difluoromethylsulfanyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The InChIKey is HDVYANNOFJRHST-NXEZZACHSA-N. The full InChI is InChI=1S/C13H11F3N2S/c14-9-6-10(8-4-2-1-3-5-8)18-11(9)7-12(17-18)19-13(15)16/h1-5,7,9-10,13H,6H2/t9-,10-/m1/s1.
What are the key properties of (4R,6R)-2-(difluoromethylsulfanyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
(4R,6R)-2-(difluoromethylsulfanyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole has a molecular weight of 284.31 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-2-(difluoromethylsulfanyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is sourced from PubChem (CID 138586228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).