2-[3-(difluoromethoxy)phenyl]sulfinyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole

C12H11F2N3O2S — CID 156875656

IUPAC2-[3-(difluoromethoxy)phenyl]sulfinyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole
SMILESO=S(c1cccc(OC(F)F)c1)n1cc2c(n1)CNC2
InChIInChI=1S/C12H11F2N3O2S/c13-12(14)19-9-2-1-3-10(4-9)20(18)17-7-8-5-15-6-11(8)16-17/h1-4,7,12,15H,5-6H2
InChIKeyPQPRFRWFQPSHQF-UHFFFAOYSA-N
MW299.30 g/mol
LogP1.66
Rot. Bonds4

About 2-[3-(difluoromethoxy)phenyl]sulfinyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole

2-[3-(difluoromethoxy)phenyl]sulfinyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole (PubChem CID 156875656) has the molecular formula C12H11F2N3O2S and a molecular weight of 299.30 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)phenyl]sulfinyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole.

Molecular Properties

Compound Name2-[3-(difluoromethoxy)phenyl]sulfinyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole
PubChem CID156875656
Molecular FormulaC12H11F2N3O2S
Molecular Weight299.30 g/mol
Exact Mass299.05
IUPAC Name2-[3-(difluoromethoxy)phenyl]sulfinyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole
SMILESO=S(c1cccc(OC(F)F)c1)n1cc2c(n1)CNC2
InChIInChI=1S/C12H11F2N3O2S/c13-12(14)19-9-2-1-3-10(4-9)20(18)17-7-8-5-15-6-11(8)16-17/h1-4,7,12,15H,5-6H2
InChIKeyPQPRFRWFQPSHQF-UHFFFAOYSA-N
XLogP1.66
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethoxy)phenyl]sulfinyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole?
The IUPAC name of 2-[3-(difluoromethoxy)phenyl]sulfinyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole (CID 156875656) is 2-[3-(difluoromethoxy)phenyl]sulfinyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole.
What is the SMILES notation for 2-[3-(difluoromethoxy)phenyl]sulfinyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole?
The canonical SMILES for 2-[3-(difluoromethoxy)phenyl]sulfinyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole is O=S(c1cccc(OC(F)F)c1)n1cc2c(n1)CNC2.
What is the InChIKey of 2-[3-(difluoromethoxy)phenyl]sulfinyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole?
The InChIKey is PQPRFRWFQPSHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2S/c13-12(14)19-9-2-1-3-10(4-9)20(18)17-7-8-5-15-6-11(8)16-17/h1-4,7,12,15H,5-6H2.
What are the key properties of 2-[3-(difluoromethoxy)phenyl]sulfinyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole?
2-[3-(difluoromethoxy)phenyl]sulfinyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole has a molecular weight of 299.30 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethoxy)phenyl]sulfinyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole is sourced from PubChem (CID 156875656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).