5-(6-chloropyridazin-3-yl)-2-(3-piperidin-3-ylpropoxy)benzonitrile

C19H21ClN4O — CID 87522675

IUPAC5-(6-chloropyridazin-3-yl)-2-(3-piperidin-3-ylpropoxy)benzonitrile
SMILESN#Cc1cc(-c2ccc(Cl)nn2)ccc1OCCCC1CCCNC1
InChIInChI=1S/C19H21ClN4O/c20-19-8-6-17(23-24-19)15-5-7-18(16(11-15)12-21)25-10-2-4-14-3-1-9-22-13-14/h5-8,11,14,22H,1-4,9-10,13H2
InChIKeyFBXLZBYKNOMHGU-UHFFFAOYSA-N
MW356.86 g/mol
LogP3.83
Rot. Bonds6

About 5-(6-chloropyridazin-3-yl)-2-(3-piperidin-3-ylpropoxy)benzonitrile

5-(6-chloropyridazin-3-yl)-2-(3-piperidin-3-ylpropoxy)benzonitrile (PubChem CID 87522675) has the molecular formula C19H21ClN4O and a molecular weight of 356.86 g/mol. Its IUPAC name is 5-(6-chloropyridazin-3-yl)-2-(3-piperidin-3-ylpropoxy)benzonitrile.

Molecular Properties

Compound Name5-(6-chloropyridazin-3-yl)-2-(3-piperidin-3-ylpropoxy)benzonitrile
PubChem CID87522675
Molecular FormulaC19H21ClN4O
Molecular Weight356.86 g/mol
Exact Mass356.14
IUPAC Name5-(6-chloropyridazin-3-yl)-2-(3-piperidin-3-ylpropoxy)benzonitrile
SMILESN#Cc1cc(-c2ccc(Cl)nn2)ccc1OCCCC1CCCNC1
InChIInChI=1S/C19H21ClN4O/c20-19-8-6-17(23-24-19)15-5-7-18(16(11-15)12-21)25-10-2-4-14-3-1-9-22-13-14/h5-8,11,14,22H,1-4,9-10,13H2
InChIKeyFBXLZBYKNOMHGU-UHFFFAOYSA-N
XLogP3.83
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-6-[3-[(3S)-piperidin-3-yl]propoxymethyl]pyridazine
CID 97164075
4-chloro-6-[3-[(3S)-piperidin-3-yl]propoxy]pyrimidine
CID 97163560
4-chloro-6-[3-[(3R)-piperidin-3-yl]propoxy]pyrimidine
CID 97163561
3-phenoxy-6-[4-(3-piperidin-3-ylpropoxy)phenyl]pyridazine
CID 68628460
5-fluoro-2-(piperidin-3-ylmethoxy)benzonitrile
CID 63673481
3-phenylmethoxy-6-[4-(3-piperidin-3-ylpropoxy)phenyl]pyridazine
CID 68628671
4-chloro-2-(2-pyrrolidin-3-ylethoxy)benzonitrile
CID 114796365
(3R)-3-[2-(2,4-dichlorophenoxy)ethyl]piperidine
CID 86320969
(3S)-3-[2-(2-chloro-4-methylphenoxy)ethyl]piperidine
CID 86320313
4-chloro-2-(2-piperidin-3-ylethylamino)benzonitrile
CID 55247842
3-[2-(2-chloro-4-fluorophenoxy)ethyl]piperidine;hydrochloride
CID 56830076
2-(2-piperidin-3-ylethoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 62355816

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloropyridazin-3-yl)-2-(3-piperidin-3-ylpropoxy)benzonitrile?
The IUPAC name of 5-(6-chloropyridazin-3-yl)-2-(3-piperidin-3-ylpropoxy)benzonitrile (CID 87522675) is 5-(6-chloropyridazin-3-yl)-2-(3-piperidin-3-ylpropoxy)benzonitrile.
What is the SMILES notation for 5-(6-chloropyridazin-3-yl)-2-(3-piperidin-3-ylpropoxy)benzonitrile?
The canonical SMILES for 5-(6-chloropyridazin-3-yl)-2-(3-piperidin-3-ylpropoxy)benzonitrile is N#Cc1cc(-c2ccc(Cl)nn2)ccc1OCCCC1CCCNC1.
What is the InChIKey of 5-(6-chloropyridazin-3-yl)-2-(3-piperidin-3-ylpropoxy)benzonitrile?
The InChIKey is FBXLZBYKNOMHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O/c20-19-8-6-17(23-24-19)15-5-7-18(16(11-15)12-21)25-10-2-4-14-3-1-9-22-13-14/h5-8,11,14,22H,1-4,9-10,13H2.
What are the key properties of 5-(6-chloropyridazin-3-yl)-2-(3-piperidin-3-ylpropoxy)benzonitrile?
5-(6-chloropyridazin-3-yl)-2-(3-piperidin-3-ylpropoxy)benzonitrile has a molecular weight of 356.86 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloropyridazin-3-yl)-2-(3-piperidin-3-ylpropoxy)benzonitrile is sourced from PubChem (CID 87522675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).