(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide

C24H25FN4O2 — CID 9475514

About (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide

(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide (PubChem CID 9475514) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
• PubChem CID: 9475514
• Molecular Formula: C24H25FN4O2
• Molecular Weight: 420.49 g/mol
• Exact Mass: 420.20
• IUPAC Name: (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
• SMILES: CC(C)NC(=O)CN(C)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
• InChI: InChI=1S/C24H25FN4O2/c1-17(2)26-22(30)16-28(3)23(31)14-11-19-15-29(21-7-5-4-6-8-21)27-24(19)18-9-12-20(25)13-10-18/h4-15,17H,16H2,1-3H3,(H,26,30)/b14-11+
• InChIKey: LMXHCHRFTGVGHQ-SDNWHVSQSA-N
• XLogP: 3.67
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.49
LogP ≤ 5	3.67
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)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?

The IUPAC name of (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide (CID 9475514) is (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?

The canonical SMILES for (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide is CC(C)NC(=O)CN(C)C(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.

What is the InChIKey of (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?

The InChIKey is LMXHCHRFTGVGHQ-SDNWHVSQSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-17(2)26-22(30)16-28(3)23(31)14-11-19-15-29(21-7-5-4-6-8-21)27-24(19)18-9-12-20(25)13-10-18/h4-15,17H,16H2,1-3H3,(H,26,30)/b14-11+.

What are the key properties of (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?

(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide has a molecular weight of 420.49 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 9475514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).