5-amino-3-[1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile

C28H18Cl2N6 — CID 2869571

About 5-amino-3-[1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile

5-amino-3-[1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 2869571) has the molecular formula C28H18Cl2N6 and a molecular weight of 509.40 g/mol. Its IUPAC name is 5-amino-3-[1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-3-[1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
• PubChem CID: 2869571
• Molecular Formula: C28H18Cl2N6
• Molecular Weight: 509.40 g/mol
• Exact Mass: 508.10
• IUPAC Name: 5-amino-3-[1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
• SMILES: N#CC(=Cc1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12)c1nn(-c2ccccc2)c(N)c1C#N
• InChI: InChI=1S/C28H18Cl2N6/c29-24-11-10-18(12-25(24)30)16-35-17-20(22-8-4-5-9-26(22)35)13-19(14-31)27-23(15-32)28(33)36(34-27)21-6-2-1-3-7-21/h1-13,17H,16,33H2
• InChIKey: MYBJRGCESBZLNY-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 96.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.40
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile?

The IUPAC name of 5-amino-3-[1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile (CID 2869571) is 5-amino-3-[1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile.

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

The canonical SMILES for 5-amino-3-[1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile is N#CC(=Cc1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12)c1nn(-c2ccccc2)c(N)c1C#N.

What is the InChIKey of 5-amino-3-[1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile?

The InChIKey is MYBJRGCESBZLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2N6/c29-24-11-10-18(12-25(24)30)16-35-17-20(22-8-4-5-9-26(22)35)13-19(14-31)27-23(15-32)28(33)36(34-27)21-6-2-1-3-7-21/h1-13,17H,16,33H2.

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

5-amino-3-[1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 509.40 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 2869571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).