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

C12H12ClF2N3O3S — CID 156876013

IUPAC2-[4-(difluoromethoxy)phenyl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole;hydrochloride
SMILESCl.O=S(=O)(c1ccc(OC(F)F)cc1)n1cc2c(n1)CNC2
InChIInChI=1S/C12H11F2N3O3S.ClH/c13-12(14)20-9-1-3-10(4-2-9)21(18,19)17-7-8-5-15-6-11(8)16-17;/h1-4,7,12,15H,5-6H2;1H
InChIKeyNQNPCILXEIWRLL-UHFFFAOYSA-N
MW351.76 g/mol
LogP1.75
Rot. Bonds4

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

2-[4-(difluoromethoxy)phenyl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole;hydrochloride (PubChem CID 156876013) has the molecular formula C12H12ClF2N3O3S and a molecular weight of 351.76 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole;hydrochloride.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole;hydrochloride
PubChem CID156876013
Molecular FormulaC12H12ClF2N3O3S
Molecular Weight351.76 g/mol
Exact Mass351.03
IUPAC Name2-[4-(difluoromethoxy)phenyl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole;hydrochloride
SMILESCl.O=S(=O)(c1ccc(OC(F)F)cc1)n1cc2c(n1)CNC2
InChIInChI=1S/C12H11F2N3O3S.ClH/c13-12(14)20-9-1-3-10(4-2-9)21(18,19)17-7-8-5-15-6-11(8)16-17;/h1-4,7,12,15H,5-6H2;1H
InChIKeyNQNPCILXEIWRLL-UHFFFAOYSA-N
XLogP1.75
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.76
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(difluoromethoxy)phenyl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole
CID 156875780
2-[(5-methoxy-2-pyridinyl)sulfonyl]-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole
CID 156875863
N-[(1S)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]formamide
CID 156876008
2-amino-2-(4-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 166772723
N-[(1R)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-fluorophenyl)-2-oxoethyl]formamide
CID 156875945
N-[(E,2R)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide
CID 166782782
(2R)-2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-fluorophenyl)ethanone
CID 156875889
6-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-ylsulfonyl)-1-methylindazole
CID 156875619
(2R,3R)-2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxybutan-1-one
CID 156875981
4-(difluoromethoxy)benzenesulfonate
CID 150290603
1-(difluoromethoxy)-4-ethylsulfonylbenzene
CID 71207645
(2R)-1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethanone
CID 146530435

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole;hydrochloride?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole;hydrochloride (CID 156876013) is 2-[4-(difluoromethoxy)phenyl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole;hydrochloride.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole;hydrochloride?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole;hydrochloride is Cl.O=S(=O)(c1ccc(OC(F)F)cc1)n1cc2c(n1)CNC2.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole;hydrochloride?
The InChIKey is NQNPCILXEIWRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O3S.ClH/c13-12(14)20-9-1-3-10(4-2-9)21(18,19)17-7-8-5-15-6-11(8)16-17;/h1-4,7,12,15H,5-6H2;1H.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole;hydrochloride?
2-[4-(difluoromethoxy)phenyl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole;hydrochloride has a molecular weight of 351.76 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole;hydrochloride is sourced from PubChem (CID 156876013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).