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

C27H28FN3O5S — CID 51067717

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

N-[2-[3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide (PubChem CID 51067717) has the molecular formula C27H28FN3O5S and a molecular weight of 525.60 g/mol. Its IUPAC name is N-[2-[3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide
• PubChem CID: 51067717
• Molecular Formula: C27H28FN3O5S
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.17
• IUPAC Name: N-[2-[3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide
• SMILES: COCCN(CC(=O)N1N=C(c2cccs2)CC1c1cc(OC)ccc1OC)C(=O)c1cccc(F)c1
• InChI: InChI=1S/C27H28FN3O5S/c1-34-12-11-30(27(33)18-6-4-7-19(28)14-18)17-26(32)31-23(16-22(29-31)25-8-5-13-37-25)21-15-20(35-2)9-10-24(21)36-3/h4-10,13-15,23H,11-12,16-17H2,1-3H3
• InChIKey: GRXVTNOUYJRZTB-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 80.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide?

The IUPAC name of N-[2-[3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide (CID 51067717) is N-[2-[3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide.

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

The canonical SMILES for N-[2-[3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide is COCCN(CC(=O)N1N=C(c2cccs2)CC1c1cc(OC)ccc1OC)C(=O)c1cccc(F)c1.

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

The InChIKey is GRXVTNOUYJRZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O5S/c1-34-12-11-30(27(33)18-6-4-7-19(28)14-18)17-26(32)31-23(16-22(29-31)25-8-5-13-37-25)21-15-20(35-2)9-10-24(21)36-3/h4-10,13-15,23H,11-12,16-17H2,1-3H3.

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

N-[2-[3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide has a molecular weight of 525.60 g/mol, XLogP of 4.37, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(2,5-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 51067717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).