3-[3-oxo-6-[(2-pyrazol-1-ylphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione

C23H21N5O3 — CID 167953745

IUPAC3-[3-oxo-6-[(2-pyrazol-1-ylphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(NCc4ccccc4-n4cccn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H21N5O3/c29-21-9-8-20(22(30)26-21)27-14-16-12-17(6-7-18(16)23(27)31)24-13-15-4-1-2-5-19(15)28-11-3-10-25-28/h1-7,10-12,20,24H,8-9,13-14H2,(H,26,29,30)
InChIKeyXDYOJQQABZFUMP-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.25
Rot. Bonds5

About 3-[3-oxo-6-[(2-pyrazol-1-ylphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[(2-pyrazol-1-ylphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167953745) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-[3-oxo-6-[(2-pyrazol-1-ylphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[(2-pyrazol-1-ylphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167953745
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name3-[3-oxo-6-[(2-pyrazol-1-ylphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(NCc4ccccc4-n4cccn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H21N5O3/c29-21-9-8-20(22(30)26-21)27-14-16-12-17(6-7-18(16)23(27)31)24-13-15-4-1-2-5-19(15)28-11-3-10-25-28/h1-7,10-12,20,24H,8-9,13-14H2,(H,26,29,30)
InChIKeyXDYOJQQABZFUMP-UHFFFAOYSA-N
XLogP2.25
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-oxo-6-[(2-pyrazol-1-ylphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[6-[(3-methoxynaphthalen-2-yl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166819511
3-[6-(1,3-benzothiazol-2-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167974013
3-[3-oxo-6-(prop-2-ynylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156508011
3-[6-(2-bromoethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167274132
3-[6-(isoquinolin-7-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166819471
4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]methyl]benzoic acid
CID 166069290
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]butanoic acid
CID 167462909
3-[6-[(6-hydroxynaphthalen-2-yl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166819473
3-[3-oxo-6-[(1,2,3,4-tetrahydroisoquinolin-6-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742456
3-[6-[[[6-(methylamino)-3-pyridinyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714439
3-[3-oxo-6-[(1,2,3,4-tetrahydroquinolin-7-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723538
3-[6-[[3-(methylaminomethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735749

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[(2-pyrazol-1-ylphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[(2-pyrazol-1-ylphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167953745) is 3-[3-oxo-6-[(2-pyrazol-1-ylphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[(2-pyrazol-1-ylphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[(2-pyrazol-1-ylphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(NCc4ccccc4-n4cccn4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[(2-pyrazol-1-ylphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is XDYOJQQABZFUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c29-21-9-8-20(22(30)26-21)27-14-16-12-17(6-7-18(16)23(27)31)24-13-15-4-1-2-5-19(15)28-11-3-10-25-28/h1-7,10-12,20,24H,8-9,13-14H2,(H,26,29,30).
What are the key properties of 3-[3-oxo-6-[(2-pyrazol-1-ylphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[(2-pyrazol-1-ylphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 415.45 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-[(2-pyrazol-1-ylphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167953745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).