2-[5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid

C18H22N4O5S — CID 19487778

IUPAC2-[5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccnn3C(C)C(=O)O)CC2)cc1
InChIInChI=1S/C18H22N4O5S/c1-13-3-5-15(6-4-13)28(26,27)21-11-9-20(10-12-21)17(23)16-7-8-19-22(16)14(2)18(24)25/h3-8,14H,9-12H2,1-2H3,(H,24,25)
InChIKeyOCOGDGQWGHJDDV-UHFFFAOYSA-N
MW406.46 g/mol
LogP0.98
Rot. Bonds5

About 2-[5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid

2-[5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid (PubChem CID 19487778) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-[5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
PubChem CID19487778
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name2-[5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccnn3C(C)C(=O)O)CC2)cc1
InChIInChI=1S/C18H22N4O5S/c1-13-3-5-15(6-4-13)28(26,27)21-11-9-20(10-12-21)17(23)16-7-8-19-22(16)14(2)18(24)25/h3-8,14H,9-12H2,1-2H3,(H,24,25)
InChIKeyOCOGDGQWGHJDDV-UHFFFAOYSA-N
XLogP0.98
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone
CID 16677482
1-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19470992
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methanone
CID 110396609
1-methyl-4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazole-5-carboxylic acid
CID 19496382
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone
CID 1147933
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)methanone
CID 155495818
4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 2528308
(2-methylphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 1075998
(2-hydroxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27508668
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 849899
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
2-[3-[4-(benzenesulfonyl)piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19504338

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid (CID 19487778) is 2-[5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccnn3C(C)C(=O)O)CC2)cc1.
What is the InChIKey of 2-[5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The InChIKey is OCOGDGQWGHJDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-13-3-5-15(6-4-13)28(26,27)21-11-9-20(10-12-21)17(23)16-7-8-19-22(16)14(2)18(24)25/h3-8,14H,9-12H2,1-2H3,(H,24,25).
What are the key properties of 2-[5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
2-[5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid has a molecular weight of 406.46 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19487778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).