2-(4-chlorophenyl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyrazine

C24H22ClN3O — CID 59835874

IUPAC2-(4-chlorophenyl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyrazine
SMILESClc1ccc(-c2cnc(C#Cc3ccc(OCCN4CCCC4)cc3)cn2)cc1
InChIInChI=1S/C24H22ClN3O/c25-21-8-6-20(7-9-21)24-18-26-22(17-27-24)10-3-19-4-11-23(12-5-19)29-16-15-28-13-1-2-14-28/h4-9,11-12,17-18H,1-2,13-16H2
InChIKeyJVQYAGJUTAXWDF-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.67
Rot. Bonds5

About 2-(4-chlorophenyl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyrazine

2-(4-chlorophenyl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyrazine (PubChem CID 59835874) has the molecular formula C24H22ClN3O and a molecular weight of 403.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyrazine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyrazine
PubChem CID59835874
Molecular FormulaC24H22ClN3O
Molecular Weight403.91 g/mol
Exact Mass403.15
IUPAC Name2-(4-chlorophenyl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyrazine
SMILESClc1ccc(-c2cnc(C#Cc3ccc(OCCN4CCCC4)cc3)cn2)cc1
InChIInChI=1S/C24H22ClN3O/c25-21-8-6-20(7-9-21)24-18-26-22(17-27-24)10-3-19-4-11-23(12-5-19)29-16-15-28-13-1-2-14-28/h4-9,11-12,17-18H,1-2,13-16H2
InChIKeyJVQYAGJUTAXWDF-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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Related Compounds

5-(4-Chloro-phenyl)-2-[4-(2-pyrrolidin-1-yl-ethoxy)-phenylethynyl]-pyridine
CID 9978490
5-(4-Chloro-phenyl)-2-[2-(2-pyrrolidin-1-yl-ethoxy)-pyridin-5-yl-ethynyl]-pyridine
CID 10024145
5-(4-Methoxyphenyl)-2-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine
CID 10386162
3-[5-(4-Chloro-phenyl)-pyridin-2-ylethynyl]-6-(2-pyrrolidin-1-yl-ethoxy)-pyridazine
CID 10386529
5-(4-Chloro-phenyl)-2-[3-chloro-4-(2-pyrrolidin-1-yl-ethoxy)-phenylethynyl]-pyridine
CID 10388351
5-(4-Chloro-phenyl)-2-[2-chloro-4-(2-pyrrolidin-1-yl-ethoxy)-phenylethynyl]-pyridine
CID 10388352
1-[2-[4-[2-[5-(4-Chlorophenyl)pyridin-2-yl]ethynyl]phenoxy]ethyl]-4-(trifluoromethyl)piperidin-4-ol
CID 11504274
1-[2-[4-[2-[5-(4-Chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidine-4-carboxamide
CID 59835725
5-(4-Chlorophenyl)-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine
CID 59835728
[(2R)-1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]pyrrolidin-2-yl]methanol
CID 59835758
Diethyl-(2-{4-[5-(4-methoxy-phenyl)-pyridin-2-ylethynyl]-phenoxy}-ethyl)-amine
CID 59835766
5-(4-Chloro-phenyl)-3-fluoro-2-{4-[2-(4-methyl-piperidin-1-yl)-ethoxy]-phenylethynyl}-pyridine
CID 59835780

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyrazine?
The IUPAC name of 2-(4-chlorophenyl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyrazine (CID 59835874) is 2-(4-chlorophenyl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyrazine.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyrazine?
The canonical SMILES for 2-(4-chlorophenyl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyrazine is Clc1ccc(-c2cnc(C#Cc3ccc(OCCN4CCCC4)cc3)cn2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyrazine?
The InChIKey is JVQYAGJUTAXWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O/c25-21-8-6-20(7-9-21)24-18-26-22(17-27-24)10-3-19-4-11-23(12-5-19)29-16-15-28-13-1-2-14-28/h4-9,11-12,17-18H,1-2,13-16H2.
What are the key properties of 2-(4-chlorophenyl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyrazine?
2-(4-chlorophenyl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyrazine 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 2-(4-chlorophenyl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyrazine is sourced from PubChem (CID 59835874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).