3-[6-(1,4-dimethyl-5-phenylpyrazol-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C24H21FN4O3 — CID 177241215

IUPAC3-[6-(1,4-dimethyl-5-phenylpyrazol-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1c(-c2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3)nn(C)c1-c1ccccc1
InChIInChI=1S/C24H21FN4O3/c1-13-21(27-28(2)22(13)14-6-4-3-5-7-14)17-10-15-12-29(24(32)16(15)11-18(17)25)19-8-9-20(30)26-23(19)31/h3-7,10-11,19H,8-9,12H2,1-2H3,(H,26,30,31)
InChIKeyDQXGBWGDXHRCOY-UHFFFAOYSA-N
MW432.46 g/mol
LogP2.96
Rot. Bonds3

About 3-[6-(1,4-dimethyl-5-phenylpyrazol-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-(1,4-dimethyl-5-phenylpyrazol-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177241215) has the molecular formula C24H21FN4O3 and a molecular weight of 432.46 g/mol. Its IUPAC name is 3-[6-(1,4-dimethyl-5-phenylpyrazol-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-(1,4-dimethyl-5-phenylpyrazol-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID177241215
Molecular FormulaC24H21FN4O3
Molecular Weight432.46 g/mol
Exact Mass432.16
IUPAC Name3-[6-(1,4-dimethyl-5-phenylpyrazol-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1c(-c2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3)nn(C)c1-c1ccccc1
InChIInChI=1S/C24H21FN4O3/c1-13-21(27-28(2)22(13)14-6-4-3-5-7-14)17-10-15-12-29(24(32)16(15)11-18(17)25)19-8-9-20(30)26-23(19)31/h3-7,10-11,19H,8-9,12H2,1-2H3,(H,26,30,31)
InChIKeyDQXGBWGDXHRCOY-UHFFFAOYSA-N
XLogP2.96
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[5-fluoro-3-oxo-6-[5-phenyl-1-(trifluoromethyl)imidazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241247
3-[6-(1,5-dimethyl-4-phenylpyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075260
3-[5-fluoro-6-(2-methyl-1-phenylimidazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177240880
3-[6-[1-methyl-5-(2-phenylphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075683
3-[6-[5-(2-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577678
3-[6-(1-methylindazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241260
3-[6-[5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171074995
3-[6-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075676
3-[6-[4,5-diphenyl-1-(trifluoromethyl)imidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241101
3-[6-(4-methyl-3-phenylpyrazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075900
3-[6-[5-(4-chloro-2-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075955
3-[6-(2-methylphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167767771

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,4-dimethyl-5-phenylpyrazol-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-(1,4-dimethyl-5-phenylpyrazol-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177241215) is 3-[6-(1,4-dimethyl-5-phenylpyrazol-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-(1,4-dimethyl-5-phenylpyrazol-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-(1,4-dimethyl-5-phenylpyrazol-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1c(-c2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3)nn(C)c1-c1ccccc1.
What is the InChIKey of 3-[6-(1,4-dimethyl-5-phenylpyrazol-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DQXGBWGDXHRCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3/c1-13-21(27-28(2)22(13)14-6-4-3-5-7-14)17-10-15-12-29(24(32)16(15)11-18(17)25)19-8-9-20(30)26-23(19)31/h3-7,10-11,19H,8-9,12H2,1-2H3,(H,26,30,31).
What are the key properties of 3-[6-(1,4-dimethyl-5-phenylpyrazol-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-(1,4-dimethyl-5-phenylpyrazol-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 432.46 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,4-dimethyl-5-phenylpyrazol-3-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177241215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).