(E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoic acid

C28H24Cl2N2O3 — CID 22171026

About (E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoic acid

(E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoic acid (PubChem CID 22171026) has the molecular formula C28H24Cl2N2O3 and a molecular weight of 507.42 g/mol. Its IUPAC name is (E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoic acid.

Molecular Properties

• Compound Name: (E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoic acid
• PubChem CID: 22171026
• Molecular Formula: C28H24Cl2N2O3
• Molecular Weight: 507.42 g/mol
• Exact Mass: 506.12
• IUPAC Name: (E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoic acid
• SMILES: COc1ccc(-n2nc(CC(/C=C/C(=O)O)c3cccc(C)c3)cc2-c2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C28H24Cl2N2O3/c1-18-4-3-5-19(14-18)20(7-13-28(33)34)15-22-17-27(21-6-12-25(29)26(30)16-21)32(31-22)23-8-10-24(35-2)11-9-23/h3-14,16-17,20H,15H2,1-2H3,(H,33,34)/b13-7+
• InChIKey: SUUQQYLIEFUZQB-NTUHNPAUSA-N
• XLogP: 7.13
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.42
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoic acid?

The IUPAC name of (E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoic acid (CID 22171026) is (E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoic acid.

What is the SMILES notation for (E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoic acid?

The canonical SMILES for (E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoic acid is COc1ccc(-n2nc(CC(/C=C/C(=O)O)c3cccc(C)c3)cc2-c2ccc(Cl)c(Cl)c2)cc1.

What is the InChIKey of (E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoic acid?

The InChIKey is SUUQQYLIEFUZQB-NTUHNPAUSA-N. The full InChI is InChI=1S/C28H24Cl2N2O3/c1-18-4-3-5-19(14-18)20(7-13-28(33)34)15-22-17-27(21-6-12-25(29)26(30)16-21)32(31-22)23-8-10-24(35-2)11-9-23/h3-14,16-17,20H,15H2,1-2H3,(H,33,34)/b13-7+.

What are the key properties of (E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoic acid?

(E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoic acid has a molecular weight of 507.42 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoic acid is sourced from PubChem (CID 22171026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).