1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone

C21H25N3O4S — CID 31339043

About 1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone

1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone (PubChem CID 31339043) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
• PubChem CID: 31339043
• Molecular Formula: C21H25N3O4S
• Molecular Weight: 415.52 g/mol
• Exact Mass: 415.16
• IUPAC Name: 1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
• SMILES: COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CN2CCOCC2)cc1OC
• InChI: InChI=1S/C21H25N3O4S/c1-26-18-6-5-15(12-19(18)27-2)17-13-16(20-4-3-11-29-20)22-24(17)21(25)14-23-7-9-28-10-8-23/h3-6,11-12,17H,7-10,13-14H2,1-2H3/t17-/m0/s1
• InChIKey: WLBGLIIPSTXLLF-KRWDZBQOSA-N
• XLogP: 2.78
• TPSA: 63.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.52
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone?

The IUPAC name of 1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone (CID 31339043) is 1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone.

What is the SMILES notation for 1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone?

The canonical SMILES for 1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone is COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CN2CCOCC2)cc1OC.

What is the InChIKey of 1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone?

The InChIKey is WLBGLIIPSTXLLF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-26-18-6-5-15(12-19(18)27-2)17-13-16(20-4-3-11-29-20)22-24(17)21(25)14-23-7-9-28-10-8-23/h3-6,11-12,17H,7-10,13-14H2,1-2H3/t17-/m0/s1.

What are the key properties of 1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone?

1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone has a molecular weight of 415.52 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 31339043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).