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

C21H17F4N3O4S — CID 118479024

IUPAC[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone
SMILESCS(=O)(=O)c1ccc(OCC(F)(F)F)c(C(=O)N2Cc3cn(-c4ccc(F)cc4)nc3C2)c1
InChIInChI=1S/C21H17F4N3O4S/c1-33(30,31)16-6-7-19(32-12-21(23,24)25)17(8-16)20(29)27-9-13-10-28(26-18(13)11-27)15-4-2-14(22)3-5-15/h2-8,10H,9,11-12H2,1H3
InChIKeyYAVJTFNDWFQELP-UHFFFAOYSA-N
MW483.44 g/mol
LogP3.51
Rot. Bonds5

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

[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone (PubChem CID 118479024) has the molecular formula C21H17F4N3O4S and a molecular weight of 483.44 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone
PubChem CID118479024
Molecular FormulaC21H17F4N3O4S
Molecular Weight483.44 g/mol
Exact Mass483.09
IUPAC Name[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone
SMILESCS(=O)(=O)c1ccc(OCC(F)(F)F)c(C(=O)N2Cc3cn(-c4ccc(F)cc4)nc3C2)c1
InChIInChI=1S/C21H17F4N3O4S/c1-33(30,31)16-6-7-19(32-12-21(23,24)25)17(8-16)20(29)27-9-13-10-28(26-18(13)11-27)15-4-2-14(22)3-5-15/h2-8,10H,9,11-12H2,1H3
InChIKeyYAVJTFNDWFQELP-UHFFFAOYSA-N
XLogP3.51
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[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
[2-[(3-methyloxetan-3-yl)methoxy]-5-methylsulfonylphenyl]-(2-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)methanone
CID 118479441
2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethoxy)benzonitrile
CID 123463572
[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[2-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 118479339
ethane;[2-(2-fluoro-5-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
CID 144952183
3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 123958042
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(2,2,2-trifluoroethoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 11691988
[2-(3-fluorophenyl)-5-methylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 118479034
[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 123643112
[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 91296311
[2-(2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
CID 118479433
[5-ethylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[2-(3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 118479281

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone?
The IUPAC name of [2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone (CID 118479024) is [2-(4-fluorophenyl)-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-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone?
The canonical SMILES for [2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone is CS(=O)(=O)c1ccc(OCC(F)(F)F)c(C(=O)N2Cc3cn(-c4ccc(F)cc4)nc3C2)c1.
What is the InChIKey of [2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone?
The InChIKey is YAVJTFNDWFQELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O4S/c1-33(30,31)16-6-7-19(32-12-21(23,24)25)17(8-16)20(29)27-9-13-10-28(26-18(13)11-27)15-4-2-14(22)3-5-15/h2-8,10H,9,11-12H2,1H3.
What are the key properties of [2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone?
[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone has a molecular weight of 483.44 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone is sourced from PubChem (CID 118479024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).