1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[2-(1H-pyrazol-4-yl)ethyl]piperazine;2,2,2-trifluoroacetic acid

C20H22ClF3N4O2S — CID 166363943

IUPAC1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[2-(1H-pyrazol-4-yl)ethyl]piperazine;2,2,2-trifluoroacetic acid
SMILESClc1c(CN2CCN(CCc3cn[nH]c3)CC2)sc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21ClN4S.C2HF3O2/c19-18-15-3-1-2-4-16(15)24-17(18)13-23-9-7-22(8-10-23)6-5-14-11-20-21-12-14;3-2(4,5)1(6)7/h1-4,11-12H,5-10,13H2,(H,20,21);(H,6,7)
InChIKeyMDZBWWNZSODCSS-UHFFFAOYSA-N
MW474.94 g/mol
LogP4.27
Rot. Bonds5

About 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[2-(1H-pyrazol-4-yl)ethyl]piperazine;2,2,2-trifluoroacetic acid

1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[2-(1H-pyrazol-4-yl)ethyl]piperazine;2,2,2-trifluoroacetic acid (PubChem CID 166363943) has the molecular formula C20H22ClF3N4O2S and a molecular weight of 474.94 g/mol. Its IUPAC name is 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[2-(1H-pyrazol-4-yl)ethyl]piperazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[2-(1H-pyrazol-4-yl)ethyl]piperazine;2,2,2-trifluoroacetic acid
PubChem CID166363943
Molecular FormulaC20H22ClF3N4O2S
Molecular Weight474.94 g/mol
Exact Mass474.11
IUPAC Name1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[2-(1H-pyrazol-4-yl)ethyl]piperazine;2,2,2-trifluoroacetic acid
SMILESClc1c(CN2CCN(CCc3cn[nH]c3)CC2)sc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21ClN4S.C2HF3O2/c19-18-15-3-1-2-4-16(15)24-17(18)13-23-9-7-22(8-10-23)6-5-14-11-20-21-12-14;3-2(4,5)1(6)7/h1-4,11-12H,5-10,13H2,(H,20,21);(H,6,7)
InChIKeyMDZBWWNZSODCSS-UHFFFAOYSA-N
XLogP4.27
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.94
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[2-(1H-pyrazol-4-yl)ethyl]piperazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[2-(1H-pyrazol-4-yl)ethyl]piperazine;2,2,2-trifluoroacetic acid (CID 166363943) is 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[2-(1H-pyrazol-4-yl)ethyl]piperazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[2-(1H-pyrazol-4-yl)ethyl]piperazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[2-(1H-pyrazol-4-yl)ethyl]piperazine;2,2,2-trifluoroacetic acid is Clc1c(CN2CCN(CCc3cn[nH]c3)CC2)sc2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[2-(1H-pyrazol-4-yl)ethyl]piperazine;2,2,2-trifluoroacetic acid?
The InChIKey is MDZBWWNZSODCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4S.C2HF3O2/c19-18-15-3-1-2-4-16(15)24-17(18)13-23-9-7-22(8-10-23)6-5-14-11-20-21-12-14;3-2(4,5)1(6)7/h1-4,11-12H,5-10,13H2,(H,20,21);(H,6,7).
What are the key properties of 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[2-(1H-pyrazol-4-yl)ethyl]piperazine;2,2,2-trifluoroacetic acid?
1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[2-(1H-pyrazol-4-yl)ethyl]piperazine;2,2,2-trifluoroacetic acid has a molecular weight of 474.94 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-[2-(1H-pyrazol-4-yl)ethyl]piperazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166363943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).