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

C23H20F2N4O3S — CID 156875726

IUPAC1-[2-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-2-one
SMILESO=C(C(c1ccccc1)N1CCC1=O)N1Cc2cn(Sc3ccc(OC(F)F)cc3)nc2C1
InChIInChI=1S/C23H20F2N4O3S/c24-23(25)32-17-6-8-18(9-7-17)33-29-13-16-12-27(14-19(16)26-29)22(31)21(28-11-10-20(28)30)15-4-2-1-3-5-15/h1-9,13,21,23H,10-12,14H2
InChIKeyBHXOEQOCJQTVHO-UHFFFAOYSA-N
MW470.50 g/mol
LogP3.86
Rot. Bonds7

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

1-[2-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-2-one (PubChem CID 156875726) 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-2-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-2-one
PubChem CID156875726
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-2-one
SMILESO=C(C(c1ccccc1)N1CCC1=O)N1Cc2cn(Sc3ccc(OC(F)F)cc3)nc2C1
InChIInChI=1S/C23H20F2N4O3S/c24-23(25)32-17-6-8-18(9-7-17)33-29-13-16-12-27(14-19(16)26-29)22(31)21(28-11-10-20(28)30)15-4-2-1-3-5-15/h1-9,13,21,23H,10-12,14H2
InChIKeyBHXOEQOCJQTVHO-UHFFFAOYSA-N
XLogP3.86
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-2-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-2-one (CID 156875726) is 1-[2-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-2-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-2-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-2-one is O=C(C(c1ccccc1)N1CCC1=O)N1Cc2cn(Sc3ccc(OC(F)F)cc3)nc2C1.
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-2-one?
The InChIKey is BHXOEQOCJQTVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O3S/c24-23(25)32-17-6-8-18(9-7-17)33-29-13-16-12-27(14-19(16)26-29)22(31)21(28-11-10-20(28)30)15-4-2-1-3-5-15/h1-9,13,21,23H,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-2-one?
1-[2-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]azetidin-2-one has a molecular weight of 470.50 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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-2-one is sourced from PubChem (CID 156875726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).