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

C13H11F3N2S — CID 138586226

IUPAC2-(difluoromethylsulfanyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
SMILESFC(F)Sc1cc2n(n1)C(c1ccccc1)CC2F
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
InChIKeyHDVYANNOFJRHST-UHFFFAOYSA-N
MW284.31 g/mol
LogP4.20
Rot. Bonds3

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

2-(difluoromethylsulfanyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (PubChem CID 138586226) has the molecular formula C13H11F3N2S and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
PubChem CID138586226
Molecular FormulaC13H11F3N2S
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC Name2-(difluoromethylsulfanyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
SMILESFC(F)Sc1cc2n(n1)C(c1ccccc1)CC2F
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
InChIKeyHDVYANNOFJRHST-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The IUPAC name of 2-(difluoromethylsulfanyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (CID 138586226) is 2-(difluoromethylsulfanyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The canonical SMILES for 2-(difluoromethylsulfanyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is FC(F)Sc1cc2n(n1)C(c1ccccc1)CC2F.
What is the InChIKey of 2-(difluoromethylsulfanyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The InChIKey is HDVYANNOFJRHST-UHFFFAOYSA-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.
What are the key properties of 2-(difluoromethylsulfanyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
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 2-(difluoromethylsulfanyl)-4-fluoro-6-phenyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is sourced from PubChem (CID 138586226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).