[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate

C23H24N4O4S — CID 55525256

IUPAC[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESCC(=O)N1CCN(C(=O)C(C)OC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)CC1
InChIInChI=1S/C23H24N4O4S/c1-16(22(29)26-12-10-25(11-13-26)17(2)28)31-23(30)19-15-27(18-7-4-3-5-8-18)24-21(19)20-9-6-14-32-20/h3-9,14-16H,10-13H2,1-2H3
InChIKeyFZQQMZXYBJYOEZ-UHFFFAOYSA-N
MW452.54 g/mol
LogP2.84
Rot. Bonds5

About [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate

[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate (PubChem CID 55525256) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
PubChem CID55525256
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESCC(=O)N1CCN(C(=O)C(C)OC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)CC1
InChIInChI=1S/C23H24N4O4S/c1-16(22(29)26-12-10-25(11-13-26)17(2)28)31-23(30)19-15-27(18-7-4-3-5-8-18)24-21(19)20-9-6-14-32-20/h3-9,14-16H,10-13H2,1-2H3
InChIKeyFZQQMZXYBJYOEZ-UHFFFAOYSA-N
XLogP2.84
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The IUPAC name of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate (CID 55525256) is [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The canonical SMILES for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate is CC(=O)N1CCN(C(=O)C(C)OC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)CC1.
What is the InChIKey of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The InChIKey is FZQQMZXYBJYOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-16(22(29)26-12-10-25(11-13-26)17(2)28)31-23(30)19-15-27(18-7-4-3-5-8-18)24-21(19)20-9-6-14-32-20/h3-9,14-16H,10-13H2,1-2H3.
What are the key properties of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate has a molecular weight of 452.54 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 55525256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).