N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide

C33H26FN5O4 — CID 4319600

About N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide

N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 4319600) has the molecular formula C33H26FN5O4 and a molecular weight of 575.60 g/mol. Its IUPAC name is N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 4319600
• Molecular Formula: C33H26FN5O4
• Molecular Weight: 575.60 g/mol
• Exact Mass: 575.20
• IUPAC Name: N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
• SMILES: O=C(CN(Cc1ccccc1)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1
• InChI: InChI=1S/C33H26FN5O4/c34-27-14-18-28(19-15-27)38-31(21-30(36-38)26-9-5-2-6-10-26)35-32(40)23-37(22-25-7-3-1-4-8-25)33(41)20-13-24-11-16-29(17-12-24)39(42)43/h1-21H,22-23H2,(H,35,40)
• InChIKey: OPDNXUDLQNHEEH-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 110.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.60
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide (CID 4319600) is N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?

The canonical SMILES for N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide is O=C(CN(Cc1ccccc1)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1.

What is the InChIKey of N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?

The InChIKey is OPDNXUDLQNHEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26FN5O4/c34-27-14-18-28(19-15-27)38-31(21-30(36-38)26-9-5-2-6-10-26)35-32(40)23-37(22-25-7-3-1-4-8-25)33(41)20-13-24-11-16-29(17-12-24)39(42)43/h1-21H,22-23H2,(H,35,40).

What are the key properties of N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?

N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 575.60 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 4319600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).