2-[2-[4-[(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)sulfonyl]phenyl]ethyl]isoindole-1,3-dione

C26H28N4O4S — CID 108781359

IUPAC2-[2-[4-[(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)sulfonyl]phenyl]ethyl]isoindole-1,3-dione
SMILESCC(C)(C)n1ncc2c1CCN(S(=O)(=O)c1ccc(CCN3C(=O)c4ccccc4C3=O)cc1)C2
InChIInChI=1S/C26H28N4O4S/c1-26(2,3)30-23-13-14-28(17-19(23)16-27-30)35(33,34)20-10-8-18(9-11-20)12-15-29-24(31)21-6-4-5-7-22(21)25(29)32/h4-11,16H,12-15,17H2,1-3H3
InChIKeyJTJHJNRZIVIQTP-UHFFFAOYSA-N
MW492.60 g/mol
LogP3.22
Rot. Bonds5

About 2-[2-[4-[(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)sulfonyl]phenyl]ethyl]isoindole-1,3-dione

2-[2-[4-[(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)sulfonyl]phenyl]ethyl]isoindole-1,3-dione (PubChem CID 108781359) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-[2-[4-[(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)sulfonyl]phenyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)sulfonyl]phenyl]ethyl]isoindole-1,3-dione
PubChem CID108781359
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Name2-[2-[4-[(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)sulfonyl]phenyl]ethyl]isoindole-1,3-dione
SMILESCC(C)(C)n1ncc2c1CCN(S(=O)(=O)c1ccc(CCN3C(=O)c4ccccc4C3=O)cc1)C2
InChIInChI=1S/C26H28N4O4S/c1-26(2,3)30-23-13-14-28(17-19(23)16-27-30)35(33,34)20-10-8-18(9-11-20)12-15-29-24(31)21-6-4-5-7-22(21)25(29)32/h4-11,16H,12-15,17H2,1-3H3
InChIKeyJTJHJNRZIVIQTP-UHFFFAOYSA-N
XLogP3.22
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)sulfonyl]phenyl]ethyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)sulfonyl]phenyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-[(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)sulfonyl]phenyl]ethyl]isoindole-1,3-dione (CID 108781359) is 2-[2-[4-[(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)sulfonyl]phenyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-[(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)sulfonyl]phenyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-[(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)sulfonyl]phenyl]ethyl]isoindole-1,3-dione is CC(C)(C)n1ncc2c1CCN(S(=O)(=O)c1ccc(CCN3C(=O)c4ccccc4C3=O)cc1)C2.
What is the InChIKey of 2-[2-[4-[(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)sulfonyl]phenyl]ethyl]isoindole-1,3-dione?
The InChIKey is JTJHJNRZIVIQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-26(2,3)30-23-13-14-28(17-19(23)16-27-30)35(33,34)20-10-8-18(9-11-20)12-15-29-24(31)21-6-4-5-7-22(21)25(29)32/h4-11,16H,12-15,17H2,1-3H3.
What are the key properties of 2-[2-[4-[(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)sulfonyl]phenyl]ethyl]isoindole-1,3-dione?
2-[2-[4-[(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)sulfonyl]phenyl]ethyl]isoindole-1,3-dione has a molecular weight of 492.60 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)sulfonyl]phenyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 108781359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).