(Z)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide

C28H25N5O3S — CID 18806526

About (Z)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide

(Z)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide (PubChem CID 18806526) has the molecular formula C28H25N5O3S and a molecular weight of 511.61 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide
• PubChem CID: 18806526
• Molecular Formula: C28H25N5O3S
• Molecular Weight: 511.61 g/mol
• Exact Mass: 511.17
• IUPAC Name: (Z)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide
• SMILES: Cc1ccc(NC(=O)/C(C#N)=C\c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N(C)C)c2)cc1
• InChI: InChI=1S/C28H25N5O3S/c1-20-12-14-24(15-13-20)30-28(34)22(18-29)16-23-19-33(25-9-5-4-6-10-25)31-27(23)21-8-7-11-26(17-21)37(35,36)32(2)3/h4-17,19H,1-3H3,(H,30,34)/b22-16-
• InChIKey: CFKRZAVEYZNZRU-JWGURIENSA-N
• XLogP: 4.64
• TPSA: 108.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.61
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (Z)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide (CID 18806526) is (Z)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C\c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N(C)C)c2)cc1.

What is the InChIKey of (Z)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide?

The InChIKey is CFKRZAVEYZNZRU-JWGURIENSA-N. The full InChI is InChI=1S/C28H25N5O3S/c1-20-12-14-24(15-13-20)30-28(34)22(18-29)16-23-19-33(25-9-5-4-6-10-25)31-27(23)21-8-7-11-26(17-21)37(35,36)32(2)3/h4-17,19H,1-3H3,(H,30,34)/b22-16-.

What are the key properties of (Z)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide?

(Z)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 511.61 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 18806526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).