(E)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-N-(2-methylphenyl)prop-2-enamide

C29H25FN4O3 — CID 23099681

About (E)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-N-(2-methylphenyl)prop-2-enamide

(E)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-N-(2-methylphenyl)prop-2-enamide (PubChem CID 23099681) has the molecular formula C29H25FN4O3 and a molecular weight of 496.54 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-N-(2-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-N-(2-methylphenyl)prop-2-enamide
• PubChem CID: 23099681
• Molecular Formula: C29H25FN4O3
• Molecular Weight: 496.54 g/mol
• Exact Mass: 496.19
• IUPAC Name: (E)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-N-(2-methylphenyl)prop-2-enamide
• SMILES: COc1ccc(-c2nn(Cc3ccc(F)cc3)cc2/C=C(\C#N)C(=O)Nc2ccccc2C)cc1OC
• InChI: InChI=1S/C29H25FN4O3/c1-19-6-4-5-7-25(19)32-29(35)22(16-31)14-23-18-34(17-20-8-11-24(30)12-9-20)33-28(23)21-10-13-26(36-2)27(15-21)37-3/h4-15,18H,17H2,1-3H3,(H,32,35)/b22-14+
• InChIKey: LTRKWKJXWOYWJB-HYARGMPZSA-N
• XLogP: 5.61
• TPSA: 89.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.54
LogP ≤ 5	5.61
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 (E)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-N-(2-methylphenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-N-(2-methylphenyl)prop-2-enamide (CID 23099681) is (E)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-N-(2-methylphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-N-(2-methylphenyl)prop-2-enamide is COc1ccc(-c2nn(Cc3ccc(F)cc3)cc2/C=C(\C#N)C(=O)Nc2ccccc2C)cc1OC.

What is the InChIKey of (E)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-N-(2-methylphenyl)prop-2-enamide?

The InChIKey is LTRKWKJXWOYWJB-HYARGMPZSA-N. The full InChI is InChI=1S/C29H25FN4O3/c1-19-6-4-5-7-25(19)32-29(35)22(16-31)14-23-18-34(17-20-8-11-24(30)12-9-20)33-28(23)21-10-13-26(36-2)27(15-21)37-3/h4-15,18H,17H2,1-3H3,(H,32,35)/b22-14+.

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

(E)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-N-(2-methylphenyl)prop-2-enamide has a molecular weight of 496.54 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-N-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 23099681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).