3-[6-[5-(2,5-dimethylpyrazol-3-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H22N6O3 — CID 171577392

IUPAC3-[6-[5-(2,5-dimethylpyrazol-3-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1cc(-c2c(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)ncn2C)n(C)n1
InChIInChI=1S/C22H22N6O3/c1-12-8-17(27(3)25-12)20-19(23-11-26(20)2)13-4-5-15-14(9-13)10-28(22(15)31)16-6-7-18(29)24-21(16)30/h4-5,8-9,11,16H,6-7,10H2,1-3H3,(H,24,29,30)
InChIKeyDZOUBEKBPQCOMC-UHFFFAOYSA-N
MW418.46 g/mol
LogP1.56
Rot. Bonds3

About 3-[6-[5-(2,5-dimethylpyrazol-3-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[5-(2,5-dimethylpyrazol-3-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171577392) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 3-[6-[5-(2,5-dimethylpyrazol-3-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[5-(2,5-dimethylpyrazol-3-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171577392
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name3-[6-[5-(2,5-dimethylpyrazol-3-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1cc(-c2c(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)ncn2C)n(C)n1
InChIInChI=1S/C22H22N6O3/c1-12-8-17(27(3)25-12)20-19(23-11-26(20)2)13-4-5-15-14(9-13)10-28(22(15)31)16-6-7-18(29)24-21(16)30/h4-5,8-9,11,16H,6-7,10H2,1-3H3,(H,24,29,30)
InChIKeyDZOUBEKBPQCOMC-UHFFFAOYSA-N
XLogP1.56
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 51.56
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-[5-(2,5-dimethylthiophen-3-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075609
3-[6-[5-(5-chloro-2-methylphenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075063
3-[6-[1-methyl-5-(4-propan-2-ylphenyl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075168
3-[6-[5-(2-chlorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075712
3-[6-[5-[4-(difluoromethyl)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075670
3-[6-[5-(2-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577678
3-[6-[5-(4-chloro-2-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075955
3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylimidazol-4-yl]-4-methylbenzonitrile
CID 171075429
(3S)-3-[6-[1-methyl-5-(1,2-thiazol-4-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577658
3-[6-[5-(3-chlorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075171
3-[6-[1-methyl-5-(2-methyl-3H-benzimidazol-5-yl)imidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075816
(3S)-3-[6-[5-(1-cyclobutylpyrazol-4-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577495

Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-(2,5-dimethylpyrazol-3-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[5-(2,5-dimethylpyrazol-3-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171577392) is 3-[6-[5-(2,5-dimethylpyrazol-3-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[5-(2,5-dimethylpyrazol-3-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[5-(2,5-dimethylpyrazol-3-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cc(-c2c(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)ncn2C)n(C)n1.
What is the InChIKey of 3-[6-[5-(2,5-dimethylpyrazol-3-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DZOUBEKBPQCOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-12-8-17(27(3)25-12)20-19(23-11-26(20)2)13-4-5-15-14(9-13)10-28(22(15)31)16-6-7-18(29)24-21(16)30/h4-5,8-9,11,16H,6-7,10H2,1-3H3,(H,24,29,30).
What are the key properties of 3-[6-[5-(2,5-dimethylpyrazol-3-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[5-(2,5-dimethylpyrazol-3-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 418.46 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[5-(2,5-dimethylpyrazol-3-yl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171577392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).