1-(2-hydroxyethyl)-3-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]pyrrole-2,5-dione

C22H17N7O3 — CID 168557973

IUPAC1-(2-hydroxyethyl)-3-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cccc(-c3ccc4nnc(-c5ccncc5)n4n3)c2)C(=O)N1CCO
InChIInChI=1S/C22H17N7O3/c30-11-10-28-20(31)13-18(22(28)32)24-16-3-1-2-15(12-16)17-4-5-19-25-26-21(29(19)27-17)14-6-8-23-9-7-14/h1-9,12-13,24,30H,10-11H2
InChIKeyITCHFIMXMQDITK-UHFFFAOYSA-N
MW427.42 g/mol
LogP1.51
Rot. Bonds6

About 1-(2-hydroxyethyl)-3-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]pyrrole-2,5-dione (PubChem CID 168557973) has the molecular formula C22H17N7O3 and a molecular weight of 427.42 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]pyrrole-2,5-dione
PubChem CID168557973
Molecular FormulaC22H17N7O3
Molecular Weight427.42 g/mol
Exact Mass427.14
IUPAC Name1-(2-hydroxyethyl)-3-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cccc(-c3ccc4nnc(-c5ccncc5)n4n3)c2)C(=O)N1CCO
InChIInChI=1S/C22H17N7O3/c30-11-10-28-20(31)13-18(22(28)32)24-16-3-1-2-15(12-16)17-4-5-19-25-26-21(29(19)27-17)14-6-8-23-9-7-14/h1-9,12-13,24,30H,10-11H2
InChIKeyITCHFIMXMQDITK-UHFFFAOYSA-N
XLogP1.51
TPSA125.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]ethanesulfonamide
CID 7524258
3-methyl-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide
CID 7532699
2-methoxy-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
CID 7532694
6-oxo-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pyran-3-carboxamide
CID 121036477
1-(2-hydroxyethyl)-3-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]pyrrole-2,5-dione
CID 168560474
2-phenoxy-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
CID 16873269
2-(3-methyl-6-oxopyridazin-1-yl)-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
CID 121036434
4-bromo-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 16873318
2-chloro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 16873265
2-chloro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pyridine-3-carboxamide
CID 16873284
2-methylsulfanyl-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 121036442
2-(1H-indol-3-yl)-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
CID 121036451

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]pyrrole-2,5-dione (CID 168557973) is 1-(2-hydroxyethyl)-3-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]pyrrole-2,5-dione is O=C1C=C(Nc2cccc(-c3ccc4nnc(-c5ccncc5)n4n3)c2)C(=O)N1CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]pyrrole-2,5-dione?
The InChIKey is ITCHFIMXMQDITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O3/c30-11-10-28-20(31)13-18(22(28)32)24-16-3-1-2-15(12-16)17-4-5-19-25-26-21(29(19)27-17)14-6-8-23-9-7-14/h1-9,12-13,24,30H,10-11H2.
What are the key properties of 1-(2-hydroxyethyl)-3-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]pyrrole-2,5-dione has a molecular weight of 427.42 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 168557973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).