5-amino-3-[1-cyano-2-[5-(2,6-dichlorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile

C23H13Cl2N5O — CID 3444686

About 5-amino-3-[1-cyano-2-[5-(2,6-dichlorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile

5-amino-3-[1-cyano-2-[5-(2,6-dichlorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 3444686) has the molecular formula C23H13Cl2N5O and a molecular weight of 446.30 g/mol. Its IUPAC name is 5-amino-3-[1-cyano-2-[5-(2,6-dichlorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-3-[1-cyano-2-[5-(2,6-dichlorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
• PubChem CID: 3444686
• Molecular Formula: C23H13Cl2N5O
• Molecular Weight: 446.30 g/mol
• Exact Mass: 445.05
• IUPAC Name: 5-amino-3-[1-cyano-2-[5-(2,6-dichlorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
• SMILES: N#CC(=Cc1ccc(-c2c(Cl)cccc2Cl)o1)c1nn(-c2ccccc2)c(N)c1C#N
• InChI: InChI=1S/C23H13Cl2N5O/c24-18-7-4-8-19(25)21(18)20-10-9-16(31-20)11-14(12-26)22-17(13-27)23(28)30(29-22)15-5-2-1-3-6-15/h1-11H,28H2
• InChIKey: KTCASWAOSYCJEZ-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 104.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.30
LogP ≤ 5	5.96
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-[5-(2,6-dichlorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile?

The IUPAC name of 5-amino-3-[1-cyano-2-[5-(2,6-dichlorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile (CID 3444686) is 5-amino-3-[1-cyano-2-[5-(2,6-dichlorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile.

What is the SMILES notation for 5-amino-3-[1-cyano-2-[5-(2,6-dichlorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile?

The canonical SMILES for 5-amino-3-[1-cyano-2-[5-(2,6-dichlorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile is N#CC(=Cc1ccc(-c2c(Cl)cccc2Cl)o1)c1nn(-c2ccccc2)c(N)c1C#N.

What is the InChIKey of 5-amino-3-[1-cyano-2-[5-(2,6-dichlorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile?

The InChIKey is KTCASWAOSYCJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl2N5O/c24-18-7-4-8-19(25)21(18)20-10-9-16(31-20)11-14(12-26)22-17(13-27)23(28)30(29-22)15-5-2-1-3-6-15/h1-11H,28H2.

What are the key properties of 5-amino-3-[1-cyano-2-[5-(2,6-dichlorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile?

5-amino-3-[1-cyano-2-[5-(2,6-dichlorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 446.30 g/mol, XLogP of 5.96, 4 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-[5-(2,6-dichlorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 3444686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).