(Z)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide

C25H26N4O3 — CID 18806288

About (Z)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide

(Z)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 18806288) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide
• PubChem CID: 18806288
• Molecular Formula: C25H26N4O3
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.20
• IUPAC Name: (Z)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide
• SMILES: CCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NCCCOC)c1
• InChI: InChI=1S/C25H26N4O3/c1-3-32-23-12-7-9-19(16-23)24-21(18-29(28-24)22-10-5-4-6-11-22)15-20(17-26)25(30)27-13-8-14-31-2/h4-7,9-12,15-16,18H,3,8,13-14H2,1-2H3,(H,27,30)/b20-15-
• InChIKey: KRWJFYPSZRQZOJ-HKWRFOASSA-N
• XLogP: 4.00
• TPSA: 89.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide (CID 18806288) is (Z)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide is CCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NCCCOC)c1.

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

The InChIKey is KRWJFYPSZRQZOJ-HKWRFOASSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-3-32-23-12-7-9-19(16-23)24-21(18-29(28-24)22-10-5-4-6-11-22)15-20(17-26)25(30)27-13-8-14-31-2/h4-7,9-12,15-16,18H,3,8,13-14H2,1-2H3,(H,27,30)/b20-15-.

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

(Z)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 430.51 g/mol, XLogP of 4.00, 10 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-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 18806288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).