[2-(3,4-difluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfinyl-2-propan-2-yloxyphenyl)methanone

C22H21F2N3O3S — CID 144952208

IUPAC[2-(3,4-difluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfinyl-2-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(S(C)=O)cc1C(=O)N1Cc2cn(-c3ccc(F)c(F)c3)nc2C1
InChIInChI=1S/C22H21F2N3O3S/c1-13(2)30-21-7-5-16(31(3)29)9-17(21)22(28)26-10-14-11-27(25-20(14)12-26)15-4-6-18(23)19(24)8-15/h4-9,11,13H,10,12H2,1-3H3
InChIKeyTUQXGXHJDCRRJK-UHFFFAOYSA-N
MW445.49 g/mol
LogP3.83
Rot. Bonds5

About [2-(3,4-difluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfinyl-2-propan-2-yloxyphenyl)methanone

[2-(3,4-difluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfinyl-2-propan-2-yloxyphenyl)methanone (PubChem CID 144952208) has the molecular formula C22H21F2N3O3S and a molecular weight of 445.49 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfinyl-2-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfinyl-2-propan-2-yloxyphenyl)methanone
PubChem CID144952208
Molecular FormulaC22H21F2N3O3S
Molecular Weight445.49 g/mol
Exact Mass445.13
IUPAC Name[2-(3,4-difluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfinyl-2-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(S(C)=O)cc1C(=O)N1Cc2cn(-c3ccc(F)c(F)c3)nc2C1
InChIInChI=1S/C22H21F2N3O3S/c1-13(2)30-21-7-5-16(31(3)29)9-17(21)22(28)26-10-14-11-27(25-20(14)12-26)15-4-6-18(23)19(24)8-15/h4-9,11,13H,10,12H2,1-3H3
InChIKeyTUQXGXHJDCRRJK-UHFFFAOYSA-N
XLogP3.83
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfinyl-2-propan-2-yloxyphenyl)methanone?
The IUPAC name of [2-(3,4-difluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfinyl-2-propan-2-yloxyphenyl)methanone (CID 144952208) is [2-(3,4-difluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfinyl-2-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [2-(3,4-difluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfinyl-2-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [2-(3,4-difluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfinyl-2-propan-2-yloxyphenyl)methanone is CC(C)Oc1ccc(S(C)=O)cc1C(=O)N1Cc2cn(-c3ccc(F)c(F)c3)nc2C1.
What is the InChIKey of [2-(3,4-difluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfinyl-2-propan-2-yloxyphenyl)methanone?
The InChIKey is TUQXGXHJDCRRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3S/c1-13(2)30-21-7-5-16(31(3)29)9-17(21)22(28)26-10-14-11-27(25-20(14)12-26)15-4-6-18(23)19(24)8-15/h4-9,11,13H,10,12H2,1-3H3.
What are the key properties of [2-(3,4-difluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfinyl-2-propan-2-yloxyphenyl)methanone?
[2-(3,4-difluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfinyl-2-propan-2-yloxyphenyl)methanone has a molecular weight of 445.49 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfinyl-2-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 144952208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).