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

C22H22N6O3 — CID 171075290

IUPAC(3S)-3-[6-[5-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1nn(C)cc1-c1c(-c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)cnn1C
InChIInChI=1S/C22H22N6O3/c1-12-17(11-26(2)25-12)20-16(9-23-27(20)3)13-4-5-15-14(8-13)10-28(22(15)31)18-6-7-19(29)24-21(18)30/h4-5,8-9,11,18H,6-7,10H2,1-3H3,(H,24,29,30)/t18-/m0/s1
InChIKeyYRRCPCCZCXLBSJ-SFHVURJKSA-N
MW418.46 g/mol
LogP1.56
Rot. Bonds3

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

(3S)-3-[6-[5-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171075290) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is (3S)-3-[6-[5-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[6-[5-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171075290
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name(3S)-3-[6-[5-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1nn(C)cc1-c1c(-c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)cnn1C
InChIInChI=1S/C22H22N6O3/c1-12-17(11-26(2)25-12)20-16(9-23-27(20)3)13-4-5-15-14(8-13)10-28(22(15)31)18-6-7-19(29)24-21(18)30/h4-5,8-9,11,18H,6-7,10H2,1-3H3,(H,24,29,30)/t18-/m0/s1
InChIKeyYRRCPCCZCXLBSJ-SFHVURJKSA-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-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075676
3-[6-[5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171074995
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-(2,4-dichlorophenyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075186
(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
(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
(3S)-3-[6-[5-(1-cyclobutylpyrazol-4-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075476
3-[6-[1-methyl-5-(3-methylbenzimidazol-5-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075395
3-[6-(5-cyclopentyl-1-methylpyrazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075153

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[5-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (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) is (3S)-3-[6-[5-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[6-[5-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[6-[5-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1nn(C)cc1-c1c(-c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)cnn1C.
What is the InChIKey of (3S)-3-[6-[5-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is YRRCPCCZCXLBSJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-12-17(11-26(2)25-12)20-16(9-23-27(20)3)13-4-5-15-14(8-13)10-28(22(15)31)18-6-7-19(29)24-21(18)30/h4-5,8-9,11,18H,6-7,10H2,1-3H3,(H,24,29,30)/t18-/m0/s1.
What are the key properties of (3S)-3-[6-[5-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[6-[5-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazol-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 (3S)-3-[6-[5-(1,3-dimethylpyrazol-4-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171075290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).