3-fluoro-N-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide

C25H23FN4O5S — CID 93129193

About 3-fluoro-N-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide

3-fluoro-N-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide (PubChem CID 93129193) has the molecular formula C25H23FN4O5S and a molecular weight of 510.55 g/mol. Its IUPAC name is 3-fluoro-N-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
• PubChem CID: 93129193
• Molecular Formula: C25H23FN4O5S
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.14
• IUPAC Name: 3-fluoro-N-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
• SMILES: COCCN(CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccc([N+](=O)[O-])c1)C(=O)c1cccc(F)c1
• InChI: InChI=1S/C25H23FN4O5S/c1-35-11-10-28(25(32)18-6-2-7-19(26)13-18)16-24(31)29-22(15-21(27-29)23-9-4-12-36-23)17-5-3-8-20(14-17)30(33)34/h2-9,12-14,22H,10-11,15-16H2,1H3/t22-/m1/s1
• InChIKey: VVNCBCIIVXRAOM-JOCHJYFZSA-N
• XLogP: 4.26
• TPSA: 105.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
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 3-fluoro-N-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide?

The IUPAC name of 3-fluoro-N-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide (CID 93129193) is 3-fluoro-N-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide.

What is the SMILES notation for 3-fluoro-N-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide?

The canonical SMILES for 3-fluoro-N-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide is COCCN(CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccc([N+](=O)[O-])c1)C(=O)c1cccc(F)c1.

What is the InChIKey of 3-fluoro-N-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide?

The InChIKey is VVNCBCIIVXRAOM-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H23FN4O5S/c1-35-11-10-28(25(32)18-6-2-7-19(26)13-18)16-24(31)29-22(15-21(27-29)23-9-4-12-36-23)17-5-3-8-20(14-17)30(33)34/h2-9,12-14,22H,10-11,15-16H2,1H3/t22-/m1/s1.

What are the key properties of 3-fluoro-N-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide?

3-fluoro-N-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide has a molecular weight of 510.55 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 93129193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).