N-butyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide

C28H26FN5O4 — CID 4265877

About N-butyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide

N-butyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide (PubChem CID 4265877) has the molecular formula C28H26FN5O4 and a molecular weight of 515.55 g/mol. Its IUPAC name is N-butyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-butyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide
• PubChem CID: 4265877
• Molecular Formula: C28H26FN5O4
• Molecular Weight: 515.55 g/mol
• Exact Mass: 515.20
• IUPAC Name: N-butyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide
• SMILES: CCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H26FN5O4/c1-2-3-17-32(28(36)21-9-13-24(14-10-21)34(37)38)19-27(35)30-26-18-25(20-7-5-4-6-8-20)31-33(26)23-15-11-22(29)12-16-23/h4-16,18H,2-3,17,19H2,1H3,(H,30,35)
• InChIKey: QYPHRJQONFBGBN-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 110.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.55
LogP ≤ 5	5.47
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-butyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide?

The IUPAC name of N-butyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide (CID 4265877) is N-butyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide.

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

The canonical SMILES for N-butyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide is CCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)c1ccc([N+](=O)[O-])cc1.

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

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

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

N-butyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide has a molecular weight of 515.55 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide is sourced from PubChem (CID 4265877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).