5-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one

C23H21ClN4O3 — CID 174283336

IUPAC5-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESCn1ncc(-c2ccc3c(c2)CN(C2CCC(=O)NC2O)C3=O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN4O3/c1-27-21(13-2-5-16(24)6-3-13)18(11-25-27)14-4-7-17-15(10-14)12-28(23(17)31)19-8-9-20(29)26-22(19)30/h2-7,10-11,19,22,30H,8-9,12H2,1H3,(H,26,29)
InChIKeyDMOKEUFYFIKQTB-UHFFFAOYSA-N
MW436.90 g/mol
LogP2.96
Rot. Bonds3

About 5-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one

5-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 174283336) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is 5-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID174283336
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name5-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESCn1ncc(-c2ccc3c(c2)CN(C2CCC(=O)NC2O)C3=O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN4O3/c1-27-21(13-2-5-16(24)6-3-13)18(11-25-27)14-4-7-17-15(10-14)12-28(23(17)31)19-8-9-20(29)26-22(19)30/h2-7,10-11,19,22,30H,8-9,12H2,1H3,(H,26,29)
InChIKeyDMOKEUFYFIKQTB-UHFFFAOYSA-N
XLogP2.96
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(1-methyl-5-quinoxalin-6-ylpyrazol-4-yl)-3H-isoindol-1-one
CID 171075744
3-[6-[5-(2,4-dichlorophenyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075186
3-[6-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075676
2-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-3H-isoindol-1-one
CID 146547624
3-[6-[5-[4-(difluoromethyl)phenyl]-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577590
4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1-methylpyrazol-5-yl]-N,N-dimethylbenzamide
CID 171075823
3-[6-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577710
2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(methylsulfanylmethyl)-3H-isoindol-1-one
CID 166845794
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-(5-chlorothiophen-2-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075422
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

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 5-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 174283336) is 5-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 5-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one is Cn1ncc(-c2ccc3c(c2)CN(C2CCC(=O)NC2O)C3=O)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is DMOKEUFYFIKQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-27-21(13-2-5-16(24)6-3-13)18(11-25-27)14-4-7-17-15(10-14)12-28(23(17)31)19-8-9-20(29)26-22(19)30/h2-7,10-11,19,22,30H,8-9,12H2,1H3,(H,26,29).
What are the key properties of 5-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one?
5-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 436.90 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 174283336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).