3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide

C28H24N4O3 — CID 4505345

About 3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide

3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 4505345) has the molecular formula C28H24N4O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is 3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide
• PubChem CID: 4505345
• Molecular Formula: C28H24N4O3
• Molecular Weight: 464.53 g/mol
• Exact Mass: 464.18
• IUPAC Name: 3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(NC(=O)C(C#N)=Cc2cn(Cc3ccccc3)nc2-c2ccccc2)c(OC)c1
• InChI: InChI=1S/C28H24N4O3/c1-34-24-13-14-25(26(16-24)35-2)30-28(33)22(17-29)15-23-19-32(18-20-9-5-3-6-10-20)31-27(23)21-11-7-4-8-12-21/h3-16,19H,18H2,1-2H3,(H,30,33)
• InChIKey: PZXKRESDUWMFJQ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 89.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.53
LogP ≤ 5	5.16
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 3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide?

The IUPAC name of 3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide (CID 4505345) is 3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide.

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

The canonical SMILES for 3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)C(C#N)=Cc2cn(Cc3ccccc3)nc2-c2ccccc2)c(OC)c1.

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

The InChIKey is PZXKRESDUWMFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3/c1-34-24-13-14-25(26(16-24)35-2)30-28(33)22(17-29)15-23-19-32(18-20-9-5-3-6-10-20)31-27(23)21-11-7-4-8-12-21/h3-16,19H,18H2,1-2H3,(H,30,33).

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

3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 464.53 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4505345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).