1-[2-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one

C23H20F2N4O3S — CID 156875779

IUPAC1-[2-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one
SMILESO=C1CN(C(C(=O)N2Cc3cn(Sc4ccc(OC(F)F)cc4)nc3C2)c2ccccc2)C1
InChIInChI=1S/C23H20F2N4O3S/c24-23(25)32-18-6-8-19(9-7-18)33-29-11-16-10-28(14-20(16)26-29)22(31)21(27-12-17(30)13-27)15-4-2-1-3-5-15/h1-9,11,21,23H,10,12-14H2
InChIKeyZOTBVXSFWOZRDW-UHFFFAOYSA-N
MW470.50 g/mol
LogP3.51
Rot. Bonds7

About 1-[2-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one

1-[2-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one (PubChem CID 156875779) has the molecular formula C23H20F2N4O3S and a molecular weight of 470.50 g/mol. Its IUPAC name is 1-[2-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one.

Molecular Properties

Compound Name1-[2-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one
PubChem CID156875779
Molecular FormulaC23H20F2N4O3S
Molecular Weight470.50 g/mol
Exact Mass470.12
IUPAC Name1-[2-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one
SMILESO=C1CN(C(C(=O)N2Cc3cn(Sc4ccc(OC(F)F)cc4)nc3C2)c2ccccc2)C1
InChIInChI=1S/C23H20F2N4O3S/c24-23(25)32-18-6-8-19(9-7-18)33-29-11-16-10-28(14-20(16)26-29)22(31)21(27-12-17(30)13-27)15-4-2-1-3-5-15/h1-9,11,21,23H,10,12-14H2
InChIKeyZOTBVXSFWOZRDW-UHFFFAOYSA-N
XLogP3.51
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one?
The IUPAC name of 1-[2-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one (CID 156875779) is 1-[2-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one.
What is the SMILES notation for 1-[2-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one?
The canonical SMILES for 1-[2-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one is O=C1CN(C(C(=O)N2Cc3cn(Sc4ccc(OC(F)F)cc4)nc3C2)c2ccccc2)C1.
What is the InChIKey of 1-[2-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one?
The InChIKey is ZOTBVXSFWOZRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O3S/c24-23(25)32-18-6-8-19(9-7-18)33-29-11-16-10-28(14-20(16)26-29)22(31)21(27-12-17(30)13-27)15-4-2-1-3-5-15/h1-9,11,21,23H,10,12-14H2.
What are the key properties of 1-[2-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one?
1-[2-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one has a molecular weight of 470.50 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-3-one is sourced from PubChem (CID 156875779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).