1-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1-methylpyrazol-3-yl]ethanone;hydrochloride

C21H27ClN4O2S — CID 57499624

IUPAC1-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1-methylpyrazol-3-yl]ethanone;hydrochloride
SMILESCC(=O)c1cc(OCCCN2CCN(c3cccc4sccc34)CC2)n(C)n1.Cl
InChIInChI=1S/C21H26N4O2S.ClH/c1-16(26)18-15-21(23(2)22-18)27-13-4-8-24-9-11-25(12-10-24)19-5-3-6-20-17(19)7-14-28-20;/h3,5-7,14-15H,4,8-13H2,1-2H3;1H
InChIKeyCKHKQHIRMBVLBJ-UHFFFAOYSA-N
MW434.99 g/mol
LogP3.85
Rot. Bonds7

About 1-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1-methylpyrazol-3-yl]ethanone;hydrochloride

1-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1-methylpyrazol-3-yl]ethanone;hydrochloride (PubChem CID 57499624) has the molecular formula C21H27ClN4O2S and a molecular weight of 434.99 g/mol. Its IUPAC name is 1-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1-methylpyrazol-3-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1-methylpyrazol-3-yl]ethanone;hydrochloride
PubChem CID57499624
Molecular FormulaC21H27ClN4O2S
Molecular Weight434.99 g/mol
Exact Mass434.15
IUPAC Name1-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1-methylpyrazol-3-yl]ethanone;hydrochloride
SMILESCC(=O)c1cc(OCCCN2CCN(c3cccc4sccc34)CC2)n(C)n1.Cl
InChIInChI=1S/C21H26N4O2S.ClH/c1-16(26)18-15-21(23(2)22-18)27-13-4-8-24-9-11-25(12-10-24)19-5-3-6-20-17(19)7-14-28-20;/h3,5-7,14-15H,4,8-13H2,1-2H3;1H
InChIKeyCKHKQHIRMBVLBJ-UHFFFAOYSA-N
XLogP3.85
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1-methylpyrazol-3-yl]ethanone;hydrochloride?
The IUPAC name of 1-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1-methylpyrazol-3-yl]ethanone;hydrochloride (CID 57499624) is 1-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1-methylpyrazol-3-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1-methylpyrazol-3-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1-methylpyrazol-3-yl]ethanone;hydrochloride is CC(=O)c1cc(OCCCN2CCN(c3cccc4sccc34)CC2)n(C)n1.Cl.
What is the InChIKey of 1-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1-methylpyrazol-3-yl]ethanone;hydrochloride?
The InChIKey is CKHKQHIRMBVLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S.ClH/c1-16(26)18-15-21(23(2)22-18)27-13-4-8-24-9-11-25(12-10-24)19-5-3-6-20-17(19)7-14-28-20;/h3,5-7,14-15H,4,8-13H2,1-2H3;1H.
What are the key properties of 1-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1-methylpyrazol-3-yl]ethanone;hydrochloride?
1-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1-methylpyrazol-3-yl]ethanone;hydrochloride has a molecular weight of 434.99 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1-methylpyrazol-3-yl]ethanone;hydrochloride is sourced from PubChem (CID 57499624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).