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

C22H21F2N3O2S — CID 156875936

IUPAC1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1Cc2cn(Sc3ccc(OC(F)F)cc3)nc2C1)c1ccccc1
InChIInChI=1S/C22H21F2N3O2S/c1-2-19(15-6-4-3-5-7-15)21(28)26-12-16-13-27(25-20(16)14-26)30-18-10-8-17(9-11-18)29-22(23)24/h3-11,13,19,22H,2,12,14H2,1H3
InChIKeyLTXBLYHOEWFEBU-UHFFFAOYSA-N
MW429.49 g/mol
LogP5.08
Rot. Bonds7

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

1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one (PubChem CID 156875936) has the molecular formula C22H21F2N3O2S and a molecular weight of 429.49 g/mol. Its IUPAC name is 1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one
PubChem CID156875936
Molecular FormulaC22H21F2N3O2S
Molecular Weight429.49 g/mol
Exact Mass429.13
IUPAC Name1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1Cc2cn(Sc3ccc(OC(F)F)cc3)nc2C1)c1ccccc1
InChIInChI=1S/C22H21F2N3O2S/c1-2-19(15-6-4-3-5-7-15)21(28)26-12-16-13-27(25-20(16)14-26)30-18-10-8-17(9-11-18)29-22(23)24/h3-11,13,19,22H,2,12,14H2,1H3
InChIKeyLTXBLYHOEWFEBU-UHFFFAOYSA-N
XLogP5.08
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.49
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one?
The IUPAC name of 1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one (CID 156875936) is 1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one.
What is the SMILES notation for 1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one?
The canonical SMILES for 1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one is CCC(C(=O)N1Cc2cn(Sc3ccc(OC(F)F)cc3)nc2C1)c1ccccc1.
What is the InChIKey of 1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one?
The InChIKey is LTXBLYHOEWFEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2S/c1-2-19(15-6-4-3-5-7-15)21(28)26-12-16-13-27(25-20(16)14-26)30-18-10-8-17(9-11-18)29-22(23)24/h3-11,13,19,22H,2,12,14H2,1H3.
What are the key properties of 1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one?
1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one has a molecular weight of 429.49 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(difluoromethoxy)phenyl]sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 156875936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).