(Z)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,3-diphenylprop-2-enamide

C25H19BrFN3O — CID 19287444

About (Z)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,3-diphenylprop-2-enamide

(Z)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,3-diphenylprop-2-enamide (PubChem CID 19287444) has the molecular formula C25H19BrFN3O and a molecular weight of 476.35 g/mol. Its IUPAC name is (Z)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,3-diphenylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,3-diphenylprop-2-enamide
• PubChem CID: 19287444
• Molecular Formula: C25H19BrFN3O
• Molecular Weight: 476.35 g/mol
• Exact Mass: 475.07
• IUPAC Name: (Z)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,3-diphenylprop-2-enamide
• SMILES: O=C(Nc1nn(Cc2ccccc2F)cc1Br)/C(=C\c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H19BrFN3O/c26-22-17-30(16-20-13-7-8-14-23(20)27)29-24(22)28-25(31)21(19-11-5-2-6-12-19)15-18-9-3-1-4-10-18/h1-15,17H,16H2,(H,28,29,31)/b21-15-
• InChIKey: AXYSMPDBAHJKPP-QNGOZBTKSA-N
• XLogP: 6.01
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.35
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,3-diphenylprop-2-enamide?

The IUPAC name of (Z)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,3-diphenylprop-2-enamide (CID 19287444) is (Z)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,3-diphenylprop-2-enamide.

What is the SMILES notation for (Z)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,3-diphenylprop-2-enamide?

The canonical SMILES for (Z)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,3-diphenylprop-2-enamide is O=C(Nc1nn(Cc2ccccc2F)cc1Br)/C(=C\c1ccccc1)c1ccccc1.

What is the InChIKey of (Z)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,3-diphenylprop-2-enamide?

The InChIKey is AXYSMPDBAHJKPP-QNGOZBTKSA-N. The full InChI is InChI=1S/C25H19BrFN3O/c26-22-17-30(16-20-13-7-8-14-23(20)27)29-24(22)28-25(31)21(19-11-5-2-6-12-19)15-18-9-3-1-4-10-18/h1-15,17H,16H2,(H,28,29,31)/b21-15-.

What are the key properties of (Z)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,3-diphenylprop-2-enamide?

(Z)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,3-diphenylprop-2-enamide has a molecular weight of 476.35 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,3-diphenylprop-2-enamide is sourced from PubChem (CID 19287444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).