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

C24H26N6O3 — CID 171577422

IUPAC(3S)-3-[6-[5-(1-tert-butylpyrazol-4-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1ncc(-c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)c1-c1cnn(C(C)(C)C)c1
InChIInChI=1S/C24H26N6O3/c1-24(2,3)30-13-16(10-26-30)21-18(11-25-28(21)4)14-5-6-17-15(9-14)12-29(23(17)33)19-7-8-20(31)27-22(19)32/h5-6,9-11,13,19H,7-8,12H2,1-4H3,(H,27,31,32)/t19-/m0/s1
InChIKeyGVWUGDBFZHIAFX-IBGZPJMESA-N
MW446.51 g/mol
LogP2.47
Rot. Bonds3

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

(3S)-3-[6-[5-(1-tert-butylpyrazol-4-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171577422) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is (3S)-3-[6-[5-(1-tert-butylpyrazol-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-tert-butylpyrazol-4-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171577422
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name(3S)-3-[6-[5-(1-tert-butylpyrazol-4-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1ncc(-c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)c1-c1cnn(C(C)(C)C)c1
InChIInChI=1S/C24H26N6O3/c1-24(2,3)30-13-16(10-26-30)21-18(11-25-28(21)4)14-5-6-17-15(9-14)12-29(23(17)33)19-7-8-20(31)27-22(19)32/h5-6,9-11,13,19H,7-8,12H2,1-4H3,(H,27,31,32)/t19-/m0/s1
InChIKeyGVWUGDBFZHIAFX-IBGZPJMESA-N
XLogP2.47
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.47
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-(1-cyclobutylpyrazol-4-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075476
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
(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
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-cyclopentyl-1-methylpyrazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075153
(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
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-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171074995

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[5-(1-tert-butylpyrazol-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-tert-butylpyrazol-4-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171577422) is (3S)-3-[6-[5-(1-tert-butylpyrazol-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-tert-butylpyrazol-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-tert-butylpyrazol-4-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1ncc(-c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)c1-c1cnn(C(C)(C)C)c1.
What is the InChIKey of (3S)-3-[6-[5-(1-tert-butylpyrazol-4-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is GVWUGDBFZHIAFX-IBGZPJMESA-N. The full InChI is InChI=1S/C24H26N6O3/c1-24(2,3)30-13-16(10-26-30)21-18(11-25-28(21)4)14-5-6-17-15(9-14)12-29(23(17)33)19-7-8-20(31)27-22(19)32/h5-6,9-11,13,19H,7-8,12H2,1-4H3,(H,27,31,32)/t19-/m0/s1.
What are the key properties of (3S)-3-[6-[5-(1-tert-butylpyrazol-4-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[6-[5-(1-tert-butylpyrazol-4-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 446.51 g/mol, XLogP of 2.47, 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-tert-butylpyrazol-4-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171577422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).