N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propylbenzamide

C28H26FN5O4 — CID 3425130

About N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propylbenzamide

N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propylbenzamide (PubChem CID 3425130) has the molecular formula C28H26FN5O4 and a molecular weight of 515.55 g/mol. Its IUPAC name is N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propylbenzamide.

Molecular Properties

• Compound Name: N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propylbenzamide
• PubChem CID: 3425130
• Molecular Formula: C28H26FN5O4
• Molecular Weight: 515.55 g/mol
• Exact Mass: 515.20
• IUPAC Name: N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propylbenzamide
• SMILES: CCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C28H26FN5O4/c1-3-15-32(28(36)21-10-9-19(2)25(16-21)34(37)38)18-27(35)30-26-17-24(20-7-5-4-6-8-20)31-33(26)23-13-11-22(29)12-14-23/h4-14,16-17H,3,15,18H2,1-2H3,(H,30,35)
• InChIKey: NUEYAWTYVQYMRK-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 110.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.55
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propylbenzamide?

The IUPAC name of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propylbenzamide (CID 3425130) is N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propylbenzamide.

What is the SMILES notation for N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propylbenzamide?

The canonical SMILES for N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propylbenzamide is CCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)c1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propylbenzamide?

The InChIKey is NUEYAWTYVQYMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O4/c1-3-15-32(28(36)21-10-9-19(2)25(16-21)34(37)38)18-27(35)30-26-17-24(20-7-5-4-6-8-20)31-33(26)23-13-11-22(29)12-14-23/h4-14,16-17H,3,15,18H2,1-2H3,(H,30,35).

What are the key properties of N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propylbenzamide?

N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propylbenzamide has a molecular weight of 515.55 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propylbenzamide is sourced from PubChem (CID 3425130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).