3-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C23H21N5O4 — CID 168557819

IUPAC3-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc(-c3ccc(=O)[nH]n3)ccc2NCc2ccccc2)C(=O)N1CCO
InChIInChI=1S/C23H21N5O4/c29-11-10-28-22(31)13-20(23(28)32)25-19-12-16(17-8-9-21(30)27-26-17)6-7-18(19)24-14-15-4-2-1-3-5-15/h1-9,12-13,24-25,29H,10-11,14H2,(H,27,30)
InChIKeyFCNKYBIQRIKFOW-UHFFFAOYSA-N
MW431.45 g/mol
LogP1.71
Rot. Bonds8

About 3-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168557819) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is 3-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168557819
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name3-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2cc(-c3ccc(=O)[nH]n3)ccc2NCc2ccccc2)C(=O)N1CCO
InChIInChI=1S/C23H21N5O4/c29-11-10-28-22(31)13-20(23(28)32)25-19-12-16(17-8-9-21(30)27-26-17)6-7-18(19)24-14-15-4-2-1-3-5-15/h1-9,12-13,24-25,29H,10-11,14H2,(H,27,30)
InChIKeyFCNKYBIQRIKFOW-UHFFFAOYSA-N
XLogP1.71
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(benzylamino)-3-methylphenyl]-1H-pyridazin-6-one
CID 58254647
1-(2-hydroxyethyl)-3-[2-[(4-methoxyphenyl)methylamino]anilino]pyrrole-2,5-dione
CID 168556433
3-[4-(benzylamino)-3-(furan-2-yl)phenyl]-1H-pyridazin-6-one
CID 168527891
1-(2-hydroxyethyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione
CID 168557915
1-(2-hydroxyethyl)-3-[4-(2-phenyl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione
CID 168557966
1-(2-hydroxyethyl)-3-[(4-methylnaphthalen-1-yl)amino]pyrrole-2,5-dione
CID 168557289
1-(2-hydroxyethyl)-3-[(5-hydroxynaphthalen-1-yl)amino]pyrrole-2,5-dione
CID 168557850
4-amino-5-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330574
1-(2-hydroxyethyl)-3-[2-[(4-methylphenyl)methylsulfanyl]anilino]pyrrole-2,5-dione
CID 168556340
1-(2-hydroxyethyl)-3-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]anilino]pyrrole-2,5-dione
CID 168557551
2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methylbenzenesulfonamide
CID 168556258
3-(2-bromo-4-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556250

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168557819) is 3-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2cc(-c3ccc(=O)[nH]n3)ccc2NCc2ccccc2)C(=O)N1CCO.
What is the InChIKey of 3-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is FCNKYBIQRIKFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c29-11-10-28-22(31)13-20(23(28)32)25-19-12-16(17-8-9-21(30)27-26-17)6-7-18(19)24-14-15-4-2-1-3-5-15/h1-9,12-13,24-25,29H,10-11,14H2,(H,27,30).
What are the key properties of 3-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 431.45 g/mol, XLogP of 1.71, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168557819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).