3-(4-chlorophenyl)-6-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridazine

C24H22ClN3O — CID 59835799

IUPAC3-(4-chlorophenyl)-6-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridazine
SMILESClc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)cc3)nn2)cc1
InChIInChI=1S/C24H22ClN3O/c25-21-8-6-20(7-9-21)24-14-11-22(26-27-24)10-3-19-4-12-23(13-5-19)29-18-17-28-15-1-2-16-28/h4-9,11-14H,1-2,15-18H2
InChIKeyIRFKZBKEOYHSAN-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.67
Rot. Bonds5

About 3-(4-chlorophenyl)-6-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridazine

3-(4-chlorophenyl)-6-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridazine (PubChem CID 59835799) has the molecular formula C24H22ClN3O and a molecular weight of 403.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridazine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridazine
PubChem CID59835799
Molecular FormulaC24H22ClN3O
Molecular Weight403.91 g/mol
Exact Mass403.15
IUPAC Name3-(4-chlorophenyl)-6-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridazine
SMILESClc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)cc3)nn2)cc1
InChIInChI=1S/C24H22ClN3O/c25-21-8-6-20(7-9-21)24-14-11-22(26-27-24)10-3-19-4-12-23(13-5-19)29-18-17-28-15-1-2-16-28/h4-9,11-14H,1-2,15-18H2
InChIKeyIRFKZBKEOYHSAN-UHFFFAOYSA-N
XLogP4.67
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridazine?
The IUPAC name of 3-(4-chlorophenyl)-6-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridazine (CID 59835799) is 3-(4-chlorophenyl)-6-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridazine.
What is the SMILES notation for 3-(4-chlorophenyl)-6-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridazine?
The canonical SMILES for 3-(4-chlorophenyl)-6-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridazine is Clc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)cc3)nn2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-6-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridazine?
The InChIKey is IRFKZBKEOYHSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O/c25-21-8-6-20(7-9-21)24-14-11-22(26-27-24)10-3-19-4-12-23(13-5-19)29-18-17-28-15-1-2-16-28/h4-9,11-14H,1-2,15-18H2.
What are the key properties of 3-(4-chlorophenyl)-6-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridazine?
3-(4-chlorophenyl)-6-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridazine has a molecular weight of 403.91 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridazine is sourced from PubChem (CID 59835799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).