4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-(4-methoxyphenyl)pyrazol-5-yl]ethenyl]-N,N-dimethylaniline

C30H32N4O — CID 127031957

About 4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-(4-methoxyphenyl)pyrazol-5-yl]ethenyl]-N,N-dimethylaniline

4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-(4-methoxyphenyl)pyrazol-5-yl]ethenyl]-N,N-dimethylaniline (PubChem CID 127031957) has the molecular formula C30H32N4O and a molecular weight of 464.61 g/mol. Its IUPAC name is 4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-(4-methoxyphenyl)pyrazol-5-yl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-(4-methoxyphenyl)pyrazol-5-yl]ethenyl]-N,N-dimethylaniline
• PubChem CID: 127031957
• Molecular Formula: C30H32N4O
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.26
• IUPAC Name: 4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-(4-methoxyphenyl)pyrazol-5-yl]ethenyl]-N,N-dimethylaniline
• SMILES: COc1ccc(-n2nc(/C=C/c3ccc(N(C)C)cc3)cc2/C=C/c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C30H32N4O/c1-32(2)26-13-7-23(8-14-26)6-12-25-22-29(17-11-24-9-15-27(16-10-24)33(3)4)34(31-25)28-18-20-30(35-5)21-19-28/h6-22H,1-5H3/b12-6+,17-11+
• InChIKey: KLPCRRMSBMDOEO-IRWMSUPXSA-N
• XLogP: 6.35
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-(4-methoxyphenyl)pyrazol-5-yl]ethenyl]-N,N-dimethylaniline?

The IUPAC name of 4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-(4-methoxyphenyl)pyrazol-5-yl]ethenyl]-N,N-dimethylaniline (CID 127031957) is 4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-(4-methoxyphenyl)pyrazol-5-yl]ethenyl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-(4-methoxyphenyl)pyrazol-5-yl]ethenyl]-N,N-dimethylaniline?

The canonical SMILES for 4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-(4-methoxyphenyl)pyrazol-5-yl]ethenyl]-N,N-dimethylaniline is COc1ccc(-n2nc(/C=C/c3ccc(N(C)C)cc3)cc2/C=C/c2ccc(N(C)C)cc2)cc1.

What is the InChIKey of 4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-(4-methoxyphenyl)pyrazol-5-yl]ethenyl]-N,N-dimethylaniline?

The InChIKey is KLPCRRMSBMDOEO-IRWMSUPXSA-N. The full InChI is InChI=1S/C30H32N4O/c1-32(2)26-13-7-23(8-14-26)6-12-25-22-29(17-11-24-9-15-27(16-10-24)33(3)4)34(31-25)28-18-20-30(35-5)21-19-28/h6-22H,1-5H3/b12-6+,17-11+.

What are the key properties of 4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-(4-methoxyphenyl)pyrazol-5-yl]ethenyl]-N,N-dimethylaniline?

4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-(4-methoxyphenyl)pyrazol-5-yl]ethenyl]-N,N-dimethylaniline has a molecular weight of 464.61 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-(4-methoxyphenyl)pyrazol-5-yl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 127031957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).