4-[6-oxo-3-(2-phenylbenzimidazol-1-yl)pyridazin-1-yl]butanenitrile

C21H17N5O — CID 139772176

IUPAC4-[6-oxo-3-(2-phenylbenzimidazol-1-yl)pyridazin-1-yl]butanenitrile
SMILESN#CCCCn1nc(-n2c(-c3ccccc3)nc3ccccc32)ccc1=O
InChIInChI=1S/C21H17N5O/c22-14-6-7-15-25-20(27)13-12-19(24-25)26-18-11-5-4-10-17(18)23-21(26)16-8-2-1-3-9-16/h1-5,8-13H,6-7,15H2
InChIKeyQESYQVOTWKHDHL-UHFFFAOYSA-N
MW355.40 g/mol
LogP3.55
Rot. Bonds5

About 4-[6-oxo-3-(2-phenylbenzimidazol-1-yl)pyridazin-1-yl]butanenitrile

4-[6-oxo-3-(2-phenylbenzimidazol-1-yl)pyridazin-1-yl]butanenitrile (PubChem CID 139772176) has the molecular formula C21H17N5O and a molecular weight of 355.40 g/mol. Its IUPAC name is 4-[6-oxo-3-(2-phenylbenzimidazol-1-yl)pyridazin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[6-oxo-3-(2-phenylbenzimidazol-1-yl)pyridazin-1-yl]butanenitrile
PubChem CID139772176
Molecular FormulaC21H17N5O
Molecular Weight355.40 g/mol
Exact Mass355.14
IUPAC Name4-[6-oxo-3-(2-phenylbenzimidazol-1-yl)pyridazin-1-yl]butanenitrile
SMILESN#CCCCn1nc(-n2c(-c3ccccc3)nc3ccccc32)ccc1=O
InChIInChI=1S/C21H17N5O/c22-14-6-7-15-25-20(27)13-12-19(24-25)26-18-11-5-4-10-17(18)23-21(26)16-8-2-1-3-9-16/h1-5,8-13H,6-7,15H2
InChIKeyQESYQVOTWKHDHL-UHFFFAOYSA-N
XLogP3.55
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-oxo-3-(2-phenylbenzimidazol-1-yl)pyridazin-1-yl]butanenitrile?
The IUPAC name of 4-[6-oxo-3-(2-phenylbenzimidazol-1-yl)pyridazin-1-yl]butanenitrile (CID 139772176) is 4-[6-oxo-3-(2-phenylbenzimidazol-1-yl)pyridazin-1-yl]butanenitrile.
What is the SMILES notation for 4-[6-oxo-3-(2-phenylbenzimidazol-1-yl)pyridazin-1-yl]butanenitrile?
The canonical SMILES for 4-[6-oxo-3-(2-phenylbenzimidazol-1-yl)pyridazin-1-yl]butanenitrile is N#CCCCn1nc(-n2c(-c3ccccc3)nc3ccccc32)ccc1=O.
What is the InChIKey of 4-[6-oxo-3-(2-phenylbenzimidazol-1-yl)pyridazin-1-yl]butanenitrile?
The InChIKey is QESYQVOTWKHDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O/c22-14-6-7-15-25-20(27)13-12-19(24-25)26-18-11-5-4-10-17(18)23-21(26)16-8-2-1-3-9-16/h1-5,8-13H,6-7,15H2.
What are the key properties of 4-[6-oxo-3-(2-phenylbenzimidazol-1-yl)pyridazin-1-yl]butanenitrile?
4-[6-oxo-3-(2-phenylbenzimidazol-1-yl)pyridazin-1-yl]butanenitrile has a molecular weight of 355.40 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-oxo-3-(2-phenylbenzimidazol-1-yl)pyridazin-1-yl]butanenitrile is sourced from PubChem (CID 139772176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).