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

C32H34FN3O — CID 157250973

IUPAC1-[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
SMILESCC(=O)c1ccc(-c2c3c(nn2-c2c(C)cccc2C)CN(Cc2cc(C)cc(F)c2C(C)C)C3)cc1
InChIInChI=1S/C32H34FN3O/c1-19(2)30-26(14-20(3)15-28(30)33)16-35-17-27-29(18-35)34-36(31-21(4)8-7-9-22(31)5)32(27)25-12-10-24(11-13-25)23(6)37/h7-15,19H,16-18H2,1-6H3
InChIKeyGCJSQLGIHSTLQY-UHFFFAOYSA-N
MW495.64 g/mol
LogP7.45
Rot. Bonds6

About 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

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 (PubChem CID 157250973) has the molecular formula C32H34FN3O and a molecular weight of 495.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID157250973
Molecular FormulaC32H34FN3O
Molecular Weight495.64 g/mol
Exact Mass495.27
IUPAC Name1-[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
SMILESCC(=O)c1ccc(-c2c3c(nn2-c2c(C)cccc2C)CN(Cc2cc(C)cc(F)c2C(C)C)C3)cc1
InChIInChI=1S/C32H34FN3O/c1-19(2)30-26(14-20(3)15-28(30)33)16-35-17-27-29(18-35)34-36(31-21(4)8-7-9-22(31)5)32(27)25-12-10-24(11-13-25)23(6)37/h7-15,19H,16-18H2,1-6H3
InChIKeyGCJSQLGIHSTLQY-UHFFFAOYSA-N
XLogP7.45
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.64
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
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-propan-2-ylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzamide
CID 139296596
[4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[(2,4,6-trimethylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296764
4-[5-(4-tert-butylbenzoyl)-2-(2,6-dimethylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide
CID 138750378
[4-[5-[(2,5-dichlorophenyl)methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296757
[2-fluoro-4-[5-(3-fluoro-5-methyl-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296327
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
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-(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-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296904
[4-[5-(cyclopentylmethyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea
CID 139296330

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1ccc(-c2c3c(nn2-c2c(C)cccc2C)CN(Cc2cc(C)cc(F)c2C(C)C)C3)cc1.
What is the InChIKey of 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?
The InChIKey is GCJSQLGIHSTLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O/c1-19(2)30-26(14-20(3)15-28(30)33)16-35-17-27-29(18-35)34-36(31-21(4)8-7-9-22(31)5)32(27)25-12-10-24(11-13-25)23(6)37/h7-15,19H,16-18H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 495.64 g/mol, XLogP of 7.45, 6 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-[(3-fluoro-5-methyl-2-propan-2-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]phenyl]ethanone is sourced from PubChem (CID 157250973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).