2-chloro-N-(2-morpholin-4-ylethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide

C28H28ClN5O5S — CID 98409091

About 2-chloro-N-(2-morpholin-4-ylethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide

2-chloro-N-(2-morpholin-4-ylethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide (PubChem CID 98409091) has the molecular formula C28H28ClN5O5S and a molecular weight of 582.08 g/mol. Its IUPAC name is 2-chloro-N-(2-morpholin-4-ylethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(2-morpholin-4-ylethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
• PubChem CID: 98409091
• Molecular Formula: C28H28ClN5O5S
• Molecular Weight: 582.08 g/mol
• Exact Mass: 581.15
• IUPAC Name: 2-chloro-N-(2-morpholin-4-ylethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
• SMILES: O=C(c1ccccc1Cl)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C28H28ClN5O5S/c29-23-8-2-1-7-22(23)28(36)32(11-10-31-12-14-39-15-13-31)19-27(35)33-25(18-24(30-33)26-9-4-16-40-26)20-5-3-6-21(17-20)34(37)38/h1-9,16-17,25H,10-15,18-19H2/t25-/m0/s1
• InChIKey: IIXQFFAPLUKKJP-VWLOTQADSA-N
• XLogP: 4.46
• TPSA: 108.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.08
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-morpholin-4-ylethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide?

The IUPAC name of 2-chloro-N-(2-morpholin-4-ylethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide (CID 98409091) is 2-chloro-N-(2-morpholin-4-ylethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide.

What is the SMILES notation for 2-chloro-N-(2-morpholin-4-ylethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide?

The canonical SMILES for 2-chloro-N-(2-morpholin-4-ylethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide is O=C(c1ccccc1Cl)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 2-chloro-N-(2-morpholin-4-ylethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide?

The InChIKey is IIXQFFAPLUKKJP-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28ClN5O5S/c29-23-8-2-1-7-22(23)28(36)32(11-10-31-12-14-39-15-13-31)19-27(35)33-25(18-24(30-33)26-9-4-16-40-26)20-5-3-6-21(17-20)34(37)38/h1-9,16-17,25H,10-15,18-19H2/t25-/m0/s1.

What are the key properties of 2-chloro-N-(2-morpholin-4-ylethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide?

2-chloro-N-(2-morpholin-4-ylethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide has a molecular weight of 582.08 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(2-morpholin-4-ylethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 98409091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).