N-[2-[3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide

C29H31FN4O4S — CID 83274996

About N-[2-[3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide

N-[2-[3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 83274996) has the molecular formula C29H31FN4O4S and a molecular weight of 550.66 g/mol. Its IUPAC name is N-[2-[3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 83274996
• Molecular Formula: C29H31FN4O4S
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.21
• IUPAC Name: N-[2-[3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: COc1ccc(C(=O)N(CCN2CCOCC2)CC(=O)N2N=C(c3cccs3)CC2c2ccccc2F)cc1
• InChI: InChI=1S/C29H31FN4O4S/c1-37-22-10-8-21(9-11-22)29(36)33(13-12-32-14-16-38-17-15-32)20-28(35)34-26(23-5-2-3-6-24(23)30)19-25(31-34)27-7-4-18-39-27/h2-11,18,26H,12-17,19-20H2,1H3
• InChIKey: AAHFQUJUHLLYCJ-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 74.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of N-[2-[3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide (CID 83274996) is N-[2-[3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide.

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

The canonical SMILES for N-[2-[3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide is COc1ccc(C(=O)N(CCN2CCOCC2)CC(=O)N2N=C(c3cccs3)CC2c2ccccc2F)cc1.

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

The InChIKey is AAHFQUJUHLLYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O4S/c1-37-22-10-8-21(9-11-22)29(36)33(13-12-32-14-16-38-17-15-32)20-28(35)34-26(23-5-2-3-6-24(23)30)19-25(31-34)27-7-4-18-39-27/h2-11,18,26H,12-17,19-20H2,1H3.

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

N-[2-[3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 550.66 g/mol, XLogP of 4.05, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(2-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 83274996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).