[2-(2-fluoro-3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone

C22H19F4N3O4S — CID 118478935

IUPAC[2-(2-fluoro-3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone
SMILESCc1cccc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2OCC(F)(F)F)C3)c1F
InChIInChI=1S/C22H19F4N3O4S/c1-13-4-3-5-18(20(13)23)29-10-14-9-28(11-17(14)27-29)21(30)16-8-15(34(2,31)32)6-7-19(16)33-12-22(24,25)26/h3-8,10H,9,11-12H2,1-2H3
InChIKeyAVCXFGBIKNTBLE-UHFFFAOYSA-N
MW497.47 g/mol
LogP3.82
Rot. Bonds5

About [2-(2-fluoro-3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone

[2-(2-fluoro-3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone (PubChem CID 118478935) has the molecular formula C22H19F4N3O4S and a molecular weight of 497.47 g/mol. Its IUPAC name is [2-(2-fluoro-3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone.

Molecular Properties

Compound Name[2-(2-fluoro-3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone
PubChem CID118478935
Molecular FormulaC22H19F4N3O4S
Molecular Weight497.47 g/mol
Exact Mass497.10
IUPAC Name[2-(2-fluoro-3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone
SMILESCc1cccc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2OCC(F)(F)F)C3)c1F
InChIInChI=1S/C22H19F4N3O4S/c1-13-4-3-5-18(20(13)23)29-10-14-9-28(11-17(14)27-29)21(30)16-8-15(34(2,31)32)6-7-19(16)33-12-22(24,25)26/h3-8,10H,9,11-12H2,1-2H3
InChIKeyAVCXFGBIKNTBLE-UHFFFAOYSA-N
XLogP3.82
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(2-fluoro-3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone?
The IUPAC name of [2-(2-fluoro-3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone (CID 118478935) is [2-(2-fluoro-3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone.
What is the SMILES notation for [2-(2-fluoro-3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone?
The canonical SMILES for [2-(2-fluoro-3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone is Cc1cccc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2OCC(F)(F)F)C3)c1F.
What is the InChIKey of [2-(2-fluoro-3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone?
The InChIKey is AVCXFGBIKNTBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O4S/c1-13-4-3-5-18(20(13)23)29-10-14-9-28(11-17(14)27-29)21(30)16-8-15(34(2,31)32)6-7-19(16)33-12-22(24,25)26/h3-8,10H,9,11-12H2,1-2H3.
What are the key properties of [2-(2-fluoro-3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone?
[2-(2-fluoro-3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone has a molecular weight of 497.47 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone is sourced from PubChem (CID 118478935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).