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

C28H26ClN5O5 — CID 42741118

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

2-chloro-N-(2-methoxyethyl)-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide (PubChem CID 42741118) has the molecular formula C28H26ClN5O5 and a molecular weight of 548.00 g/mol. Its IUPAC name is 2-chloro-N-(2-methoxyethyl)-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(2-methoxyethyl)-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide
• PubChem CID: 42741118
• Molecular Formula: C28H26ClN5O5
• Molecular Weight: 548.00 g/mol
• Exact Mass: 547.16
• IUPAC Name: 2-chloro-N-(2-methoxyethyl)-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide
• SMILES: COCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(C)cc1)C(=O)c1ccc([N+](=O)[O-])cc1Cl
• InChI: InChI=1S/C28H26ClN5O5/c1-19-8-10-21(11-9-19)33-26(17-25(31-33)20-6-4-3-5-7-20)30-27(35)18-32(14-15-39-2)28(36)23-13-12-22(34(37)38)16-24(23)29/h3-13,16-17H,14-15,18H2,1-2H3,(H,30,35)
• InChIKey: RJKCQEXLCXJYRO-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 119.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.00
LogP ≤ 5	5.14
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 2-chloro-N-(2-methoxyethyl)-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide?

The IUPAC name of 2-chloro-N-(2-methoxyethyl)-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide (CID 42741118) is 2-chloro-N-(2-methoxyethyl)-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide.

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

The canonical SMILES for 2-chloro-N-(2-methoxyethyl)-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide is COCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(C)cc1)C(=O)c1ccc([N+](=O)[O-])cc1Cl.

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

The InChIKey is RJKCQEXLCXJYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O5/c1-19-8-10-21(11-9-19)33-26(17-25(31-33)20-6-4-3-5-7-20)30-27(35)18-32(14-15-39-2)28(36)23-13-12-22(34(37)38)16-24(23)29/h3-13,16-17H,14-15,18H2,1-2H3,(H,30,35).

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

2-chloro-N-(2-methoxyethyl)-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide has a molecular weight of 548.00 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(2-methoxyethyl)-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide is sourced from PubChem (CID 42741118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).