N-[1-[4-[2-[5-(4-chlorophenyl)pyrazin-2-yl]ethynyl]phenyl]propan-2-yl]acetamide

C23H20ClN3O — CID 66634825

IUPACN-[1-[4-[2-[5-(4-chlorophenyl)pyrazin-2-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2cnc(-c3ccc(Cl)cc3)cn2)cc1
InChIInChI=1S/C23H20ClN3O/c1-16(27-17(2)28)13-19-5-3-18(4-6-19)7-12-22-14-26-23(15-25-22)20-8-10-21(24)11-9-20/h3-6,8-11,14-16H,13H2,1-2H3,(H,27,28)
InChIKeyZNPQBMLJSMEXHK-UHFFFAOYSA-N
MW389.89 g/mol
LogP4.26
Rot. Bonds4

About N-[1-[4-[2-[5-(4-chlorophenyl)pyrazin-2-yl]ethynyl]phenyl]propan-2-yl]acetamide

N-[1-[4-[2-[5-(4-chlorophenyl)pyrazin-2-yl]ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 66634825) has the molecular formula C23H20ClN3O and a molecular weight of 389.89 g/mol. Its IUPAC name is N-[1-[4-[2-[5-(4-chlorophenyl)pyrazin-2-yl]ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-[5-(4-chlorophenyl)pyrazin-2-yl]ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID66634825
Molecular FormulaC23H20ClN3O
Molecular Weight389.89 g/mol
Exact Mass389.13
IUPAC NameN-[1-[4-[2-[5-(4-chlorophenyl)pyrazin-2-yl]ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2cnc(-c3ccc(Cl)cc3)cn2)cc1
InChIInChI=1S/C23H20ClN3O/c1-16(27-17(2)28)13-19-5-3-18(4-6-19)7-12-22-14-26-23(15-25-22)20-8-10-21(24)11-9-20/h3-6,8-11,14-16H,13H2,1-2H3,(H,27,28)
InChIKeyZNPQBMLJSMEXHK-UHFFFAOYSA-N
XLogP4.26
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.89
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[1-[4-[2-[5-(4-chlorophenyl)pyrazin-2-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-[5-(4-chlorophenyl)pyrazin-2-yl]ethynyl]phenyl]propan-2-yl]acetamide (CID 66634825) is N-[1-[4-[2-[5-(4-chlorophenyl)pyrazin-2-yl]ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-[5-(4-chlorophenyl)pyrazin-2-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-[5-(4-chlorophenyl)pyrazin-2-yl]ethynyl]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)Cc1ccc(C#Cc2cnc(-c3ccc(Cl)cc3)cn2)cc1.
What is the InChIKey of N-[1-[4-[2-[5-(4-chlorophenyl)pyrazin-2-yl]ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is ZNPQBMLJSMEXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O/c1-16(27-17(2)28)13-19-5-3-18(4-6-19)7-12-22-14-26-23(15-25-22)20-8-10-21(24)11-9-20/h3-6,8-11,14-16H,13H2,1-2H3,(H,27,28).
What are the key properties of N-[1-[4-[2-[5-(4-chlorophenyl)pyrazin-2-yl]ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-[5-(4-chlorophenyl)pyrazin-2-yl]ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 389.89 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-[5-(4-chlorophenyl)pyrazin-2-yl]ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 66634825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).