5-amino-3-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile

C30H26Cl2N6O — CID 4057414

About 5-amino-3-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile

5-amino-3-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 4057414) has the molecular formula C30H26Cl2N6O and a molecular weight of 557.49 g/mol. Its IUPAC name is 5-amino-3-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-3-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
• PubChem CID: 4057414
• Molecular Formula: C30H26Cl2N6O
• Molecular Weight: 557.49 g/mol
• Exact Mass: 556.15
• IUPAC Name: 5-amino-3-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
• SMILES: CCN(CC)c1ccc(C=C(C#N)c2nn(-c3ccccc3)c(N)c2C#N)c(OCc2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C30H26Cl2N6O/c1-3-37(4-2)25-13-11-20(28(16-25)39-19-21-10-12-23(31)15-27(21)32)14-22(17-33)29-26(18-34)30(35)38(36-29)24-8-6-5-7-9-24/h5-16H,3-4,19,35H2,1-2H3
• InChIKey: XCKMMESSXWCCMF-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 103.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.49
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-amino-3-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile (CID 4057414) is 5-amino-3-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile.

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

The canonical SMILES for 5-amino-3-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile is CCN(CC)c1ccc(C=C(C#N)c2nn(-c3ccccc3)c(N)c2C#N)c(OCc2ccc(Cl)cc2Cl)c1.

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

The InChIKey is XCKMMESSXWCCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N6O/c1-3-37(4-2)25-13-11-20(28(16-25)39-19-21-10-12-23(31)15-27(21)32)14-22(17-33)29-26(18-34)30(35)38(36-29)24-8-6-5-7-9-24/h5-16H,3-4,19,35H2,1-2H3.

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

5-amino-3-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 557.49 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 4057414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).