3-[6-[1-methyl-5-(3-methylbenzimidazol-5-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H22N6O3 — CID 171075395

IUPAC3-[6-[1-methyl-5-(3-methylbenzimidazol-5-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1ncc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1-c1ccc2ncn(C)c2c1
InChIInChI=1S/C25H22N6O3/c1-29-13-26-19-6-4-15(10-21(19)29)23-18(11-27-30(23)2)14-3-5-17-16(9-14)12-31(25(17)34)20-7-8-22(32)28-24(20)33/h3-6,9-11,13,20H,7-8,12H2,1-2H3,(H,28,32,33)
InChIKeyQNCPJPOJMPLTLL-UHFFFAOYSA-N
MW454.49 g/mol
LogP2.40
Rot. Bonds3

About 3-[6-[1-methyl-5-(3-methylbenzimidazol-5-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-methyl-5-(3-methylbenzimidazol-5-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171075395) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 3-[6-[1-methyl-5-(3-methylbenzimidazol-5-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[1-methyl-5-(3-methylbenzimidazol-5-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171075395
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name3-[6-[1-methyl-5-(3-methylbenzimidazol-5-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1ncc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1-c1ccc2ncn(C)c2c1
InChIInChI=1S/C25H22N6O3/c1-29-13-26-19-6-4-15(10-21(19)29)23-18(11-27-30(23)2)14-3-5-17-16(9-14)12-31(25(17)34)20-7-8-22(32)28-24(20)33/h3-6,9-11,13,20H,7-8,12H2,1-2H3,(H,28,32,33)
InChIKeyQNCPJPOJMPLTLL-UHFFFAOYSA-N
XLogP2.40
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.40
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
(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-[5-(5-amino-3-pyridinyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075603
3-[6-[5-[4-(difluoromethyl)phenyl]-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577590
3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1-methylpyrazol-5-yl]benzamide
CID 171075340
(3S)-3-[6-[5-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075290
(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-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577710
3-[6-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075977
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-[1-methyl-5-(3-methylbenzimidazol-5-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[1-methyl-5-(3-methylbenzimidazol-5-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171075395) is 3-[6-[1-methyl-5-(3-methylbenzimidazol-5-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[1-methyl-5-(3-methylbenzimidazol-5-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[1-methyl-5-(3-methylbenzimidazol-5-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1ncc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1-c1ccc2ncn(C)c2c1.
What is the InChIKey of 3-[6-[1-methyl-5-(3-methylbenzimidazol-5-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QNCPJPOJMPLTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-29-13-26-19-6-4-15(10-21(19)29)23-18(11-27-30(23)2)14-3-5-17-16(9-14)12-31(25(17)34)20-7-8-22(32)28-24(20)33/h3-6,9-11,13,20H,7-8,12H2,1-2H3,(H,28,32,33).
What are the key properties of 3-[6-[1-methyl-5-(3-methylbenzimidazol-5-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[1-methyl-5-(3-methylbenzimidazol-5-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 454.49 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-methyl-5-(3-methylbenzimidazol-5-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171075395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).