3-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C24H18F2N4O5 — CID 171075977

IUPAC3-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1ncc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C24H18F2N4O5/c1-29-21(13-3-6-18-19(9-13)35-24(25,26)34-18)16(10-27-29)12-2-4-15-14(8-12)11-30(23(15)33)17-5-7-20(31)28-22(17)32/h2-4,6,8-10,17H,5,7,11H2,1H3,(H,28,31,32)
InChIKeyNDSRQZFALHAAMD-UHFFFAOYSA-N
MW480.43 g/mol
LogP2.84
Rot. Bonds3

About 3-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171075977) has the molecular formula C24H18F2N4O5 and a molecular weight of 480.43 g/mol. Its IUPAC name is 3-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171075977
Molecular FormulaC24H18F2N4O5
Molecular Weight480.43 g/mol
Exact Mass480.12
IUPAC Name3-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1ncc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1-c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C24H18F2N4O5/c1-29-21(13-3-6-18-19(9-13)35-24(25,26)34-18)16(10-27-29)12-2-4-15-14(8-12)11-30(23(15)33)17-5-7-20(31)28-22(17)32/h2-4,6,8-10,17H,5,7,11H2,1H3,(H,28,31,32)
InChIKeyNDSRQZFALHAAMD-UHFFFAOYSA-N
XLogP2.84
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075676
3-[6-[5-[4-(difluoromethyl)phenyl]-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577590
3-[6-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577710
3-[6-[5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171074995
3-[6-[5-(5-amino-3-pyridinyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075603
(3S)-3-[6-[5-(6-amino-3-pyridinyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577719
3-[6-[1-methyl-5-(3-methylbenzimidazol-5-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075395
4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1-methylpyrazol-5-yl]-N,N-dimethylbenzamide
CID 171075823
(3S)-3-[6-[5-(1-tert-butylpyrazol-4-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577422
3-[6-(5-cyclopropyl-1-methylpyrazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075201
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-[3-(hydroxymethyl)-4-methylphenyl]-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075520

Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171075977) is 3-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1ncc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1-c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 3-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is NDSRQZFALHAAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N4O5/c1-29-21(13-3-6-18-19(9-13)35-24(25,26)34-18)16(10-27-29)12-2-4-15-14(8-12)11-30(23(15)33)17-5-7-20(31)28-22(17)32/h2-4,6,8-10,17H,5,7,11H2,1H3,(H,28,31,32).
What are the key properties of 3-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 480.43 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171075977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).