2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazol-1-yl]acetonitrile

C18H15N5O3 — CID 171810040

IUPAC2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazol-1-yl]acetonitrile
SMILESN#CCn1cc(-c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cn1
InChIInChI=1S/C18H15N5O3/c19-6-7-22-9-11(8-20-22)12-2-1-3-13-14(12)10-23(18(13)26)15-4-5-16(24)21-17(15)25/h1-3,8-9,15H,4-5,7,10H2,(H,21,24,25)
InChIKeyQMJVITBHHXGOTG-UHFFFAOYSA-N
MW349.35 g/mol
LogP0.83
Rot. Bonds3

About 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazol-1-yl]acetonitrile

2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazol-1-yl]acetonitrile (PubChem CID 171810040) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazol-1-yl]acetonitrile
PubChem CID171810040
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC Name2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazol-1-yl]acetonitrile
SMILESN#CCn1cc(-c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cn1
InChIInChI=1S/C18H15N5O3/c19-6-7-22-9-11(8-20-22)12-2-1-3-13-14(12)10-23(18(13)26)15-4-5-16(24)21-17(15)25/h1-3,8-9,15H,4-5,7,10H2,(H,21,24,25)
InChIKeyQMJVITBHHXGOTG-UHFFFAOYSA-N
XLogP0.83
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[4-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167940424
3-[7-[[[1-(2-aminoethyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729422
3-[7-[4-(dimethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166416351
3-[7-[4-(difluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166416348
3-[3-oxo-7-(4-propanoylphenyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166418922
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
3-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 131988622
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonitrile
CID 159539000
3-[7-[(E)-5-(4-ethynylpyrazol-1-yl)pent-1-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138574871
3-[7-(1H-indol-7-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166423087
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]acetamide
CID 154689467

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazol-1-yl]acetonitrile (CID 171810040) is 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazol-1-yl]acetonitrile is N#CCn1cc(-c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cn1.
What is the InChIKey of 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazol-1-yl]acetonitrile?
The InChIKey is QMJVITBHHXGOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3/c19-6-7-22-9-11(8-20-22)12-2-1-3-13-14(12)10-23(18(13)26)15-4-5-16(24)21-17(15)25/h1-3,8-9,15H,4-5,7,10H2,(H,21,24,25).
What are the key properties of 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazol-1-yl]acetonitrile?
2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazol-1-yl]acetonitrile has a molecular weight of 349.35 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 171810040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).