3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea;hydrochloride

C22H33ClN6O2S — CID 66646026

About 3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea;hydrochloride

3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea;hydrochloride (PubChem CID 66646026) has the molecular formula C22H33ClN6O2S and a molecular weight of 481.07 g/mol. Its IUPAC name is 3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea;hydrochloride.

Molecular Properties

• Compound Name: 3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea;hydrochloride
• PubChem CID: 66646026
• Molecular Formula: C22H33ClN6O2S
• Molecular Weight: 481.07 g/mol
• Exact Mass: 480.21
• IUPAC Name: 3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea;hydrochloride
• SMILES: CN(C)C(=O)NC1(C)C=C(OCCCN2CCN(c3cccc4sccc34)CC2)NN1.Cl
• InChI: InChI=1S/C22H32N6O2S.ClH/c1-22(23-21(29)26(2)3)16-20(24-25-22)30-14-5-9-27-10-12-28(13-11-27)18-6-4-7-19-17(18)8-15-31-19;/h4,6-8,15-16,24-25H,5,9-14H2,1-3H3,(H,23,29);1H
• InChIKey: WFYJUZVUOITMGX-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 72.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.07
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea;hydrochloride?

The IUPAC name of 3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea;hydrochloride (CID 66646026) is 3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea;hydrochloride.

What is the SMILES notation for 3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea;hydrochloride?

The canonical SMILES for 3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea;hydrochloride is CN(C)C(=O)NC1(C)C=C(OCCCN2CCN(c3cccc4sccc34)CC2)NN1.Cl.

What is the InChIKey of 3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea;hydrochloride?

The InChIKey is WFYJUZVUOITMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2S.ClH/c1-22(23-21(29)26(2)3)16-20(24-25-22)30-14-5-9-27-10-12-28(13-11-27)18-6-4-7-19-17(18)8-15-31-19;/h4,6-8,15-16,24-25H,5,9-14H2,1-3H3,(H,23,29);1H.

What are the key properties of 3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea;hydrochloride?

3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea;hydrochloride has a molecular weight of 481.07 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea;hydrochloride is sourced from PubChem (CID 66646026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).