(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide

C29H26N4O — CID 25410622

About (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide

(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide (PubChem CID 25410622) has the molecular formula C29H26N4O and a molecular weight of 446.55 g/mol. Its IUPAC name is (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide
• PubChem CID: 25410622
• Molecular Formula: C29H26N4O
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.21
• IUPAC Name: (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide
• SMILES: Cc1ccc(Cn2nc(C)c(/C=C/C(=O)Nc3cccc(C#Cc4ccccn4)c3)c2C)cc1
• InChI: InChI=1S/C29H26N4O/c1-21-10-12-25(13-11-21)20-33-23(3)28(22(2)32-33)16-17-29(34)31-27-9-6-7-24(19-27)14-15-26-8-4-5-18-30-26/h4-13,16-19H,20H2,1-3H3,(H,31,34)/b17-16+
• InChIKey: GVYNRAFBMAYTBR-WUKNDPDISA-N
• XLogP: 5.30
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide (CID 25410622) is (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide is Cc1ccc(Cn2nc(C)c(/C=C/C(=O)Nc3cccc(C#Cc4ccccn4)c3)c2C)cc1.

What is the InChIKey of (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide?

The InChIKey is GVYNRAFBMAYTBR-WUKNDPDISA-N. The full InChI is InChI=1S/C29H26N4O/c1-21-10-12-25(13-11-21)20-33-23(3)28(22(2)32-33)16-17-29(34)31-27-9-6-7-24(19-27)14-15-26-8-4-5-18-30-26/h4-13,16-19H,20H2,1-3H3,(H,31,34)/b17-16+.

What are the key properties of (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide?

(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide has a molecular weight of 446.55 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide is sourced from PubChem (CID 25410622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).