4-[2-[4-[(4-nitrophenyl)methylsulfonyl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrol-1-yl]ethyl]morpholine

C23H24N6O5S — CID 18436842

IUPAC4-[2-[4-[(4-nitrophenyl)methylsulfonyl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrol-1-yl]ethyl]morpholine
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)c2cc(-c3[nH]nc4ncccc34)n(CCN3CCOCC3)c2)cc1
InChIInChI=1S/C23H24N6O5S/c30-29(31)18-5-3-17(4-6-18)16-35(32,33)19-14-21(22-20-2-1-7-24-23(20)26-25-22)28(15-19)9-8-27-10-12-34-13-11-27/h1-7,14-15H,8-13,16H2,(H,24,25,26)
InChIKeyHPKOGSBDSVAFRS-UHFFFAOYSA-N
MW496.55 g/mol
LogP2.64
Rot. Bonds8

About 4-[2-[4-[(4-nitrophenyl)methylsulfonyl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrol-1-yl]ethyl]morpholine

4-[2-[4-[(4-nitrophenyl)methylsulfonyl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrol-1-yl]ethyl]morpholine (PubChem CID 18436842) has the molecular formula C23H24N6O5S and a molecular weight of 496.55 g/mol. Its IUPAC name is 4-[2-[4-[(4-nitrophenyl)methylsulfonyl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrol-1-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[4-[(4-nitrophenyl)methylsulfonyl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrol-1-yl]ethyl]morpholine
PubChem CID18436842
Molecular FormulaC23H24N6O5S
Molecular Weight496.55 g/mol
Exact Mass496.15
IUPAC Name4-[2-[4-[(4-nitrophenyl)methylsulfonyl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrol-1-yl]ethyl]morpholine
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)c2cc(-c3[nH]nc4ncccc34)n(CCN3CCOCC3)c2)cc1
InChIInChI=1S/C23H24N6O5S/c30-29(31)18-5-3-17(4-6-18)16-35(32,33)19-14-21(22-20-2-1-7-24-23(20)26-25-22)28(15-19)9-8-27-10-12-34-13-11-27/h1-7,14-15H,8-13,16H2,(H,24,25,26)
InChIKeyHPKOGSBDSVAFRS-UHFFFAOYSA-N
XLogP2.64
TPSA136.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(4-nitrophenyl)methylsulfonyl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrol-1-yl]ethyl]morpholine?
The IUPAC name of 4-[2-[4-[(4-nitrophenyl)methylsulfonyl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrol-1-yl]ethyl]morpholine (CID 18436842) is 4-[2-[4-[(4-nitrophenyl)methylsulfonyl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrol-1-yl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[4-[(4-nitrophenyl)methylsulfonyl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrol-1-yl]ethyl]morpholine?
The canonical SMILES for 4-[2-[4-[(4-nitrophenyl)methylsulfonyl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrol-1-yl]ethyl]morpholine is O=[N+]([O-])c1ccc(CS(=O)(=O)c2cc(-c3[nH]nc4ncccc34)n(CCN3CCOCC3)c2)cc1.
What is the InChIKey of 4-[2-[4-[(4-nitrophenyl)methylsulfonyl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrol-1-yl]ethyl]morpholine?
The InChIKey is HPKOGSBDSVAFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O5S/c30-29(31)18-5-3-17(4-6-18)16-35(32,33)19-14-21(22-20-2-1-7-24-23(20)26-25-22)28(15-19)9-8-27-10-12-34-13-11-27/h1-7,14-15H,8-13,16H2,(H,24,25,26).
What are the key properties of 4-[2-[4-[(4-nitrophenyl)methylsulfonyl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrol-1-yl]ethyl]morpholine?
4-[2-[4-[(4-nitrophenyl)methylsulfonyl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrol-1-yl]ethyl]morpholine has a molecular weight of 496.55 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(4-nitrophenyl)methylsulfonyl]-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrol-1-yl]ethyl]morpholine is sourced from PubChem (CID 18436842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).