(E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide

C28H32N4O3 — CID 6182348

About (E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide

(E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 6182348) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is (E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
• PubChem CID: 6182348
• Molecular Formula: C28H32N4O3
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.25
• IUPAC Name: (E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
• SMILES: CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NCCCOC)c(C)c1
• InChI: InChI=1S/C28H32N4O3/c1-4-5-16-35-25-12-13-26(21(2)17-25)27-23(20-32(31-27)24-10-7-6-8-11-24)18-22(19-29)28(33)30-14-9-15-34-3/h6-8,10-13,17-18,20H,4-5,9,14-16H2,1-3H3,(H,30,33)/b22-18+
• InChIKey: XMFWCUMCIHAYJX-RELWKKBWSA-N
• XLogP: 5.09
• TPSA: 89.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	5.09
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 (E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide?

The IUPAC name of (E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide (CID 6182348) is (E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide.

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

The canonical SMILES for (E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide is CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NCCCOC)c(C)c1.

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

The InChIKey is XMFWCUMCIHAYJX-RELWKKBWSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-4-5-16-35-25-12-13-26(21(2)17-25)27-23(20-32(31-27)24-10-7-6-8-11-24)18-22(19-29)28(33)30-14-9-15-34-3/h6-8,10-13,17-18,20H,4-5,9,14-16H2,1-3H3,(H,30,33)/b22-18+.

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

(E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 472.59 g/mol, XLogP of 5.09, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 6182348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).