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

C22H20ClF2N3O2S — CID 156875698

IUPAC2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one
SMILESCCC(C(=O)N1Cc2cn(Sc3ccc(OC(F)F)cc3)nc2C1)c1ccccc1Cl
InChIInChI=1S/C22H20ClF2N3O2S/c1-2-17(18-5-3-4-6-19(18)23)21(29)27-11-14-12-28(26-20(14)13-27)31-16-9-7-15(8-10-16)30-22(24)25/h3-10,12,17,22H,2,11,13H2,1H3
InChIKeyGYNOBMRRSPUEMH-UHFFFAOYSA-N
MW463.94 g/mol
LogP5.73
Rot. Bonds7

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

2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one (PubChem CID 156875698) has the molecular formula C22H20ClF2N3O2S and a molecular weight of 463.94 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one
PubChem CID156875698
Molecular FormulaC22H20ClF2N3O2S
Molecular Weight463.94 g/mol
Exact Mass463.09
IUPAC Name2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one
SMILESCCC(C(=O)N1Cc2cn(Sc3ccc(OC(F)F)cc3)nc2C1)c1ccccc1Cl
InChIInChI=1S/C22H20ClF2N3O2S/c1-2-17(18-5-3-4-6-19(18)23)21(29)27-11-14-12-28(26-20(14)13-27)31-16-9-7-15(8-10-16)30-22(24)25/h3-10,12,17,22H,2,11,13H2,1H3
InChIKeyGYNOBMRRSPUEMH-UHFFFAOYSA-N
XLogP5.73
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.94
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one?
The IUPAC name of 2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one (CID 156875698) is 2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one.
What is the SMILES notation for 2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one?
The canonical SMILES for 2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one is CCC(C(=O)N1Cc2cn(Sc3ccc(OC(F)F)cc3)nc2C1)c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one?
The InChIKey is GYNOBMRRSPUEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N3O2S/c1-2-17(18-5-3-4-6-19(18)23)21(29)27-11-14-12-28(26-20(14)13-27)31-16-9-7-15(8-10-16)30-22(24)25/h3-10,12,17,22H,2,11,13H2,1H3.
What are the key properties of 2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one?
2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one has a molecular weight of 463.94 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one is sourced from PubChem (CID 156875698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).