3-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide

C29H26N4O4 — CID 4505342

About 3-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide

3-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 4505342) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is 3-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide
• PubChem CID: 4505342
• Molecular Formula: C29H26N4O4
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.20
• IUPAC Name: 3-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(-c2nn(Cc3ccccc3)cc2C=C(C#N)C(=O)Nc2ccc(OC)cc2OC)cc1
• InChI: InChI=1S/C29H26N4O4/c1-35-24-11-9-21(10-12-24)28-23(19-33(32-28)18-20-7-5-4-6-8-20)15-22(17-30)29(34)31-26-14-13-25(36-2)16-27(26)37-3/h4-16,19H,18H2,1-3H3,(H,31,34)
• InChIKey: STVHDDDFPJFVDL-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 98.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.55
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide?

The IUPAC name of 3-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide (CID 4505342) is 3-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide.

What is the SMILES notation for 3-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide?

The canonical SMILES for 3-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(-c2nn(Cc3ccccc3)cc2C=C(C#N)C(=O)Nc2ccc(OC)cc2OC)cc1.

What is the InChIKey of 3-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide?

The InChIKey is STVHDDDFPJFVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4/c1-35-24-11-9-21(10-12-24)28-23(19-33(32-28)18-20-7-5-4-6-8-20)15-22(17-30)29(34)31-26-14-13-25(36-2)16-27(26)37-3/h4-16,19H,18H2,1-3H3,(H,31,34).

What are the key properties of 3-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide?

3-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 494.55 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4505342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).