[2-[(E)-3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]anilino]-3-oxoprop-1-enyl]phenyl] benzoate

C28H24N4O4 — CID 21369149

About [2-[(E)-3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]anilino]-3-oxoprop-1-enyl]phenyl] benzoate

[2-[(E)-3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]anilino]-3-oxoprop-1-enyl]phenyl] benzoate (PubChem CID 21369149) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is [2-[(E)-3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]anilino]-3-oxoprop-1-enyl]phenyl] benzoate.

Molecular Properties

• Compound Name: [2-[(E)-3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]anilino]-3-oxoprop-1-enyl]phenyl] benzoate
• PubChem CID: 21369149
• Molecular Formula: C28H24N4O4
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.18
• IUPAC Name: [2-[(E)-3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]anilino]-3-oxoprop-1-enyl]phenyl] benzoate
• SMILES: Cc1n[nH]c(C)c1NC(=O)c1ccccc1NC(=O)/C=C/c1ccccc1OC(=O)c1ccccc1
• InChI: InChI=1S/C28H24N4O4/c1-18-26(19(2)32-31-18)30-27(34)22-13-7-8-14-23(22)29-25(33)17-16-20-10-6-9-15-24(20)36-28(35)21-11-4-3-5-12-21/h3-17H,1-2H3,(H,29,33)(H,30,34)(H,31,32)/b17-16+
• InChIKey: JIQXWFRWEGDVNC-WUKNDPDISA-N
• XLogP: 5.15
• TPSA: 113.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]anilino]-3-oxoprop-1-enyl]phenyl] benzoate?

The IUPAC name of [2-[(E)-3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]anilino]-3-oxoprop-1-enyl]phenyl] benzoate (CID 21369149) is [2-[(E)-3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]anilino]-3-oxoprop-1-enyl]phenyl] benzoate.

What is the SMILES notation for [2-[(E)-3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]anilino]-3-oxoprop-1-enyl]phenyl] benzoate?

The canonical SMILES for [2-[(E)-3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]anilino]-3-oxoprop-1-enyl]phenyl] benzoate is Cc1n[nH]c(C)c1NC(=O)c1ccccc1NC(=O)/C=C/c1ccccc1OC(=O)c1ccccc1.

What is the InChIKey of [2-[(E)-3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]anilino]-3-oxoprop-1-enyl]phenyl] benzoate?

The InChIKey is JIQXWFRWEGDVNC-WUKNDPDISA-N. The full InChI is InChI=1S/C28H24N4O4/c1-18-26(19(2)32-31-18)30-27(34)22-13-7-8-14-23(22)29-25(33)17-16-20-10-6-9-15-24(20)36-28(35)21-11-4-3-5-12-21/h3-17H,1-2H3,(H,29,33)(H,30,34)(H,31,32)/b17-16+.

What are the key properties of [2-[(E)-3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]anilino]-3-oxoprop-1-enyl]phenyl] benzoate?

[2-[(E)-3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]anilino]-3-oxoprop-1-enyl]phenyl] benzoate has a molecular weight of 480.52 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]anilino]-3-oxoprop-1-enyl]phenyl] benzoate is sourced from PubChem (CID 21369149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).