1-[4-[2-(2,6-dimethylphenyl)-5-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]phenyl]ethanone

C31H32FN3O — CID 161433328

IUPAC1-[4-[2-(2,6-dimethylphenyl)-5-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2c3c(nn2-c2c(C)cccc2C)CN(c2cc(C(C)C)c(F)cc2C)C3)cc1
InChIInChI=1S/C31H32FN3O/c1-18(2)25-15-29(21(5)14-27(25)32)34-16-26-28(17-34)33-35(30-19(3)8-7-9-20(30)4)31(26)24-12-10-23(11-13-24)22(6)36/h7-15,18H,16-17H2,1-6H3
InChIKeyWDUJTKPQVDXIFM-UHFFFAOYSA-N
MW481.62 g/mol
LogP7.45
Rot. Bonds5

About 1-[4-[2-(2,6-dimethylphenyl)-5-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]phenyl]ethanone

1-[4-[2-(2,6-dimethylphenyl)-5-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]phenyl]ethanone (PubChem CID 161433328) has the molecular formula C31H32FN3O and a molecular weight of 481.62 g/mol. Its IUPAC name is 1-[4-[2-(2,6-dimethylphenyl)-5-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(2,6-dimethylphenyl)-5-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]phenyl]ethanone
PubChem CID161433328
Molecular FormulaC31H32FN3O
Molecular Weight481.62 g/mol
Exact Mass481.25
IUPAC Name1-[4-[2-(2,6-dimethylphenyl)-5-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2c3c(nn2-c2c(C)cccc2C)CN(c2cc(C(C)C)c(F)cc2C)C3)cc1
InChIInChI=1S/C31H32FN3O/c1-18(2)25-15-29(21(5)14-27(25)32)34-16-26-28(17-34)33-35(30-19(3)8-7-9-20(30)4)31(26)24-12-10-23(11-13-24)22(6)36/h7-15,18H,16-17H2,1-6H3
InChIKeyWDUJTKPQVDXIFM-UHFFFAOYSA-N
XLogP7.45
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-(2,6-dimethylphenyl)-5-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]phenyl]ethanone with MolForge

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Related Compounds

1-[4-[2-(2,6-dimethylphenyl)-5-[(3-fluoro-5-methyl-2-propan-2-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]phenyl]ethanone
CID 157250973
4-[2-(2,6-dimethylphenyl)-5-(2-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzamide
CID 139296596
4-[2-(2,6-dimethylphenyl)-5-[4-methyl-3-(trifluoromethyl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide
CID 138750587
4-[2-(2,6-dimethylphenyl)-5-(2-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-N-propan-2-ylaniline
CID 157415341
4-[5-(4-tert-butylbenzoyl)-2-(2,6-dimethylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide
CID 138750378
[4-[5-(4-chloro-2-methylphenyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 148701751
[4-[5-(5-tert-butyl-2-methylphenyl)-2-[2-methyl-6-(2-methylpropyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296405
4-[5-(2-tert-butylphenyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline
CID 139296469
[4-[5-(3-chloro-5-propan-2-yl-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296261
tert-butyl 3-(4-acetamido-3-fluorophenyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 138698507
[4-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296379
1-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-fluorophenyl]ethanone
CID 159203465

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,6-dimethylphenyl)-5-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-(2,6-dimethylphenyl)-5-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]phenyl]ethanone (CID 161433328) is 1-[4-[2-(2,6-dimethylphenyl)-5-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(2,6-dimethylphenyl)-5-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-(2,6-dimethylphenyl)-5-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]phenyl]ethanone is CC(=O)c1ccc(-c2c3c(nn2-c2c(C)cccc2C)CN(c2cc(C(C)C)c(F)cc2C)C3)cc1.
What is the InChIKey of 1-[4-[2-(2,6-dimethylphenyl)-5-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]phenyl]ethanone?
The InChIKey is WDUJTKPQVDXIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O/c1-18(2)25-15-29(21(5)14-27(25)32)34-16-26-28(17-34)33-35(30-19(3)8-7-9-20(30)4)31(26)24-12-10-23(11-13-24)22(6)36/h7-15,18H,16-17H2,1-6H3.
What are the key properties of 1-[4-[2-(2,6-dimethylphenyl)-5-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]phenyl]ethanone?
1-[4-[2-(2,6-dimethylphenyl)-5-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]phenyl]ethanone has a molecular weight of 481.62 g/mol, XLogP of 7.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,6-dimethylphenyl)-5-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]phenyl]ethanone is sourced from PubChem (CID 161433328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).