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

C27H23ClFN5O5 — CID 42736814

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

4-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide (PubChem CID 42736814) has the molecular formula C27H23ClFN5O5 and a molecular weight of 551.96 g/mol. Its IUPAC name is 4-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide
• PubChem CID: 42736814
• Molecular Formula: C27H23ClFN5O5
• Molecular Weight: 551.96 g/mol
• Exact Mass: 551.14
• IUPAC Name: 4-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide
• SMILES: COCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C27H23ClFN5O5/c1-39-14-13-32(27(36)19-7-12-22(28)24(15-19)34(37)38)17-26(35)30-25-16-23(18-5-3-2-4-6-18)31-33(25)21-10-8-20(29)9-11-21/h2-12,15-16H,13-14,17H2,1H3,(H,30,35)
• InChIKey: BKXXZGFTZDJUFE-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 119.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.96
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 4-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide (CID 42736814) is 4-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide.

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

The canonical SMILES for 4-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide is COCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.

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

The InChIKey is BKXXZGFTZDJUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN5O5/c1-39-14-13-32(27(36)19-7-12-22(28)24(15-19)34(37)38)17-26(35)30-25-16-23(18-5-3-2-4-6-18)31-33(25)21-10-8-20(29)9-11-21/h2-12,15-16H,13-14,17H2,1H3,(H,30,35).

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

4-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide has a molecular weight of 551.96 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide is sourced from PubChem (CID 42736814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).