2-[3-[4-(benzenesulfonyl)piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid

C17H20N4O5S — CID 19504338

IUPAC2-[3-[4-(benzenesulfonyl)piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1
InChIInChI=1S/C17H20N4O5S/c1-13(17(23)24)21-8-7-15(18-21)16(22)19-9-11-20(12-10-19)27(25,26)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,23,24)
InChIKeyCAPUWMNHKULSHN-UHFFFAOYSA-N
MW392.44 g/mol
LogP0.68
Rot. Bonds5

About 2-[3-[4-(benzenesulfonyl)piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid

2-[3-[4-(benzenesulfonyl)piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid (PubChem CID 19504338) has the molecular formula C17H20N4O5S and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-[3-[4-(benzenesulfonyl)piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-[4-(benzenesulfonyl)piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
PubChem CID19504338
Molecular FormulaC17H20N4O5S
Molecular Weight392.44 g/mol
Exact Mass392.12
IUPAC Name2-[3-[4-(benzenesulfonyl)piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1
InChIInChI=1S/C17H20N4O5S/c1-13(17(23)24)21-8-7-15(18-21)16(22)19-9-11-20(12-10-19)27(25,26)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,23,24)
InChIKeyCAPUWMNHKULSHN-UHFFFAOYSA-N
XLogP0.68
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(benzenesulfonyl)piperazin-1-yl]-(1-phenylpyrazol-3-yl)methanone
CID 38820717
2-[3-(3,5-dimethylpiperidine-1-carbonyl)pyrazol-1-yl]propanoic acid
CID 19623477
[4-(benzenesulfonyl)piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 38071484
[4-(benzenesulfonyl)piperazin-1-yl]-pyrazin-2-ylmethanone
CID 27509869
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one
CID 107903486
1-[1-oxo-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-yl]pyrazole-3-carboxylic acid
CID 19506326
[4-(benzenesulfonyl)piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 2225542
(4-methylpiperazin-1-yl)-(1-propan-2-ylpyrazol-3-yl)methanone
CID 59729279
3-[3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19470426
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9495959
1-[3-(benzenesulfonyl)imidazolidin-1-yl]-2-methylpropan-1-one
CID 59279112
(4-ethylsulfonylpiperazin-1-yl)-(1-phenylpyrazol-3-yl)methanone
CID 51100591

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(benzenesulfonyl)piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[3-[4-(benzenesulfonyl)piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid (CID 19504338) is 2-[3-[4-(benzenesulfonyl)piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[3-[4-(benzenesulfonyl)piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[3-[4-(benzenesulfonyl)piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid is CC(C(=O)O)n1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1.
What is the InChIKey of 2-[3-[4-(benzenesulfonyl)piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The InChIKey is CAPUWMNHKULSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S/c1-13(17(23)24)21-8-7-15(18-21)16(22)19-9-11-20(12-10-19)27(25,26)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,23,24).
What are the key properties of 2-[3-[4-(benzenesulfonyl)piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
2-[3-[4-(benzenesulfonyl)piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid has a molecular weight of 392.44 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(benzenesulfonyl)piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19504338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).