1-[4-[1-(3-chlorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperazin-1-yl]ethanone

C20H19ClN4O2S — CID 4285307

IUPAC1-[4-[1-(3-chlorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc(-c3cccs3)nn2-c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H19ClN4O2S/c1-14(26)23-7-9-24(10-8-23)20(27)18-13-17(19-6-3-11-28-19)22-25(18)16-5-2-4-15(21)12-16/h2-6,11-13H,7-10H2,1H3
InChIKeyPPTLFQFVHNCGCA-UHFFFAOYSA-N
MW414.92 g/mol
LogP3.56
Rot. Bonds3

About 1-[4-[1-(3-chlorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperazin-1-yl]ethanone

1-[4-[1-(3-chlorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperazin-1-yl]ethanone (PubChem CID 4285307) has the molecular formula C20H19ClN4O2S and a molecular weight of 414.92 g/mol. Its IUPAC name is 1-[4-[1-(3-chlorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(3-chlorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperazin-1-yl]ethanone
PubChem CID4285307
Molecular FormulaC20H19ClN4O2S
Molecular Weight414.92 g/mol
Exact Mass414.09
IUPAC Name1-[4-[1-(3-chlorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc(-c3cccs3)nn2-c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H19ClN4O2S/c1-14(26)23-7-9-24(10-8-23)20(27)18-13-17(19-6-3-11-28-19)22-25(18)16-5-2-4-15(21)12-16/h2-6,11-13H,7-10H2,1H3
InChIKeyPPTLFQFVHNCGCA-UHFFFAOYSA-N
XLogP3.56
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-piperidin-1-ylmethanone
CID 42662964
[1-(3-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3941269
[1-(4-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-piperidin-1-ylmethanone
CID 42761815
[1-(3-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 3957746
(4-hydroxypiperidin-1-yl)-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)methanone
CID 9245712
[1-(4-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 5029102
1-(3-chlorophenyl)-N,N-dipropyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 42761882
[1-(4-fluorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-pyrrolidin-1-ylmethanone
CID 812780
(4-benzylpiperidin-1-yl)-[1-(4-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]methanone
CID 4587521
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[1-(3-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]methanone
CID 7494838
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-(3-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]methanone
CID 7494836
[1-(3-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 42761883

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(3-chlorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[1-(3-chlorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperazin-1-yl]ethanone (CID 4285307) is 1-[4-[1-(3-chlorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-(3-chlorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-(3-chlorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cc(-c3cccs3)nn2-c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-[1-(3-chlorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is PPTLFQFVHNCGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2S/c1-14(26)23-7-9-24(10-8-23)20(27)18-13-17(19-6-3-11-28-19)22-25(18)16-5-2-4-15(21)12-16/h2-6,11-13H,7-10H2,1H3.
What are the key properties of 1-[4-[1-(3-chlorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperazin-1-yl]ethanone?
1-[4-[1-(3-chlorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 414.92 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3-chlorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 4285307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).