1-[(Z,3E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-ethylidene-1-oxohex-4-en-2-yl]azetidin-2-one

C23H24F2N4O3S — CID 166782753

IUPAC1-[(Z,3E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-ethylidene-1-oxohex-4-en-2-yl]azetidin-2-one
SMILESC/C=C\C(=C/C)C(C(=O)N1Cc2cn(Sc3ccc(OC(F)F)cc3)nc2C1)N1CCC1=O
InChIInChI=1S/C23H24F2N4O3S/c1-3-5-15(4-2)21(28-11-10-20(28)30)22(31)27-12-16-13-29(26-19(16)14-27)33-18-8-6-17(7-9-18)32-23(24)25/h3-9,13,21,23H,10-12,14H2,1-2H3/b5-3-,15-4+
InChIKeySKYQVODKXMIHPA-DCYXRGGKSA-N
MW474.53 g/mol
LogP4.01
Rot. Bonds8

About 1-[(Z,3E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-ethylidene-1-oxohex-4-en-2-yl]azetidin-2-one

1-[(Z,3E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-ethylidene-1-oxohex-4-en-2-yl]azetidin-2-one (PubChem CID 166782753) has the molecular formula C23H24F2N4O3S and a molecular weight of 474.53 g/mol. Its IUPAC name is 1-[(Z,3E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-ethylidene-1-oxohex-4-en-2-yl]azetidin-2-one.

Molecular Properties

Compound Name1-[(Z,3E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-ethylidene-1-oxohex-4-en-2-yl]azetidin-2-one
PubChem CID166782753
Molecular FormulaC23H24F2N4O3S
Molecular Weight474.53 g/mol
Exact Mass474.15
IUPAC Name1-[(Z,3E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-ethylidene-1-oxohex-4-en-2-yl]azetidin-2-one
SMILESC/C=C\C(=C/C)C(C(=O)N1Cc2cn(Sc3ccc(OC(F)F)cc3)nc2C1)N1CCC1=O
InChIInChI=1S/C23H24F2N4O3S/c1-3-5-15(4-2)21(28-11-10-20(28)30)22(31)27-12-16-13-29(26-19(16)14-27)33-18-8-6-17(7-9-18)32-23(24)25/h3-9,13,21,23H,10-12,14H2,1-2H3/b5-3-,15-4+
InChIKeySKYQVODKXMIHPA-DCYXRGGKSA-N
XLogP4.01
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[(Z,3E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-ethylidene-1-oxohex-4-en-2-yl]azetidin-2-one with MolForge

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Related Compounds

CID 156875613
CID 156875613
CID 156875620
CID 156875620
CID 156875624
CID 156875624
CID 156875669
CID 156875669
CID 156875678
CID 156875678
CID 156875689
CID 156875689
CID 156875726
CID 156875726
CID 156875751
CID 156875751
CID 156875752
CID 156875752
CID 156875776
CID 156875776
CID 156875779
CID 156875779
CID 156875802
CID 156875802

Frequently Asked Questions

What is the IUPAC name of 1-[(Z,3E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-ethylidene-1-oxohex-4-en-2-yl]azetidin-2-one?
The IUPAC name of 1-[(Z,3E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-ethylidene-1-oxohex-4-en-2-yl]azetidin-2-one (CID 166782753) is 1-[(Z,3E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-ethylidene-1-oxohex-4-en-2-yl]azetidin-2-one.
What is the SMILES notation for 1-[(Z,3E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-ethylidene-1-oxohex-4-en-2-yl]azetidin-2-one?
The canonical SMILES for 1-[(Z,3E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-ethylidene-1-oxohex-4-en-2-yl]azetidin-2-one is C/C=C\C(=C/C)C(C(=O)N1Cc2cn(Sc3ccc(OC(F)F)cc3)nc2C1)N1CCC1=O.
What is the InChIKey of 1-[(Z,3E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-ethylidene-1-oxohex-4-en-2-yl]azetidin-2-one?
The InChIKey is SKYQVODKXMIHPA-DCYXRGGKSA-N. The full InChI is InChI=1S/C23H24F2N4O3S/c1-3-5-15(4-2)21(28-11-10-20(28)30)22(31)27-12-16-13-29(26-19(16)14-27)33-18-8-6-17(7-9-18)32-23(24)25/h3-9,13,21,23H,10-12,14H2,1-2H3/b5-3-,15-4+.
What are the key properties of 1-[(Z,3E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-ethylidene-1-oxohex-4-en-2-yl]azetidin-2-one?
1-[(Z,3E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-ethylidene-1-oxohex-4-en-2-yl]azetidin-2-one has a molecular weight of 474.53 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z,3E)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-ethylidene-1-oxohex-4-en-2-yl]azetidin-2-one is sourced from PubChem (CID 166782753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).