3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide

C20H12Cl4N4O — CID 3668085

About 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide

3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide (PubChem CID 3668085) has the molecular formula C20H12Cl4N4O and a molecular weight of 466.16 g/mol. Its IUPAC name is 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide
• PubChem CID: 3668085
• Molecular Formula: C20H12Cl4N4O
• Molecular Weight: 466.16 g/mol
• Exact Mass: 463.98
• IUPAC Name: 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide
• SMILES: Cc1nn(-c2cccc(Cl)c2)c(Cl)c1C=C(C#N)C(=O)Nc1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C20H12Cl4N4O/c1-11-18(19(24)28(27-11)17-4-2-3-13(21)9-17)5-12(10-25)20(29)26-16-7-14(22)6-15(23)8-16/h2-9H,1H3,(H,26,29)
• InChIKey: TZLAJRYEPBNGSV-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 70.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.16
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide?

The IUPAC name of 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide (CID 3668085) is 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide.

What is the SMILES notation for 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide?

The canonical SMILES for 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide is Cc1nn(-c2cccc(Cl)c2)c(Cl)c1C=C(C#N)C(=O)Nc1cc(Cl)cc(Cl)c1.

What is the InChIKey of 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide?

The InChIKey is TZLAJRYEPBNGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl4N4O/c1-11-18(19(24)28(27-11)17-4-2-3-13(21)9-17)5-12(10-25)20(29)26-16-7-14(22)6-15(23)8-16/h2-9H,1H3,(H,26,29).

What are the key properties of 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide?

3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide has a molecular weight of 466.16 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 3668085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).