5-amino-3-[(Z)-1-cyano-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile

C28H23N5O2 — CID 5287090

About 5-amino-3-[(Z)-1-cyano-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile

5-amino-3-[(Z)-1-cyano-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 5287090) has the molecular formula C28H23N5O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 5-amino-3-[(Z)-1-cyano-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-3-[(Z)-1-cyano-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
• PubChem CID: 5287090
• Molecular Formula: C28H23N5O2
• Molecular Weight: 461.53 g/mol
• Exact Mass: 461.19
• IUPAC Name: 5-amino-3-[(Z)-1-cyano-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
• SMILES: COc1cc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C28H23N5O2/c1-19-8-10-20(11-9-19)18-35-25-13-12-21(15-26(25)34-2)14-22(16-29)27-24(17-30)28(31)33(32-27)23-6-4-3-5-7-23/h3-15H,18,31H2,1-2H3/b22-14+
• InChIKey: XFSBQPAWIXXTSP-HYARGMPZSA-N
• XLogP: 5.29
• TPSA: 109.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.53
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-1-cyano-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?

The IUPAC name of 5-amino-3-[(Z)-1-cyano-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile (CID 5287090) is 5-amino-3-[(Z)-1-cyano-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile.

What is the SMILES notation for 5-amino-3-[(Z)-1-cyano-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?

The canonical SMILES for 5-amino-3-[(Z)-1-cyano-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile is COc1cc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)ccc1OCc1ccc(C)cc1.

What is the InChIKey of 5-amino-3-[(Z)-1-cyano-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?

The InChIKey is XFSBQPAWIXXTSP-HYARGMPZSA-N. The full InChI is InChI=1S/C28H23N5O2/c1-19-8-10-20(11-9-19)18-35-25-13-12-21(15-26(25)34-2)14-22(16-29)27-24(17-30)28(31)33(32-27)23-6-4-3-5-7-23/h3-15H,18,31H2,1-2H3/b22-14+.

What are the key properties of 5-amino-3-[(Z)-1-cyano-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?

5-amino-3-[(Z)-1-cyano-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 461.53 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[(Z)-1-cyano-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 5287090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).