3-[3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid

C18H22N4O5S — CID 19470426

IUPAC3-[3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccn(CCC(=O)O)n3)CC2)cc1
InChIInChI=1S/C18H22N4O5S/c1-14-2-4-15(5-3-14)28(26,27)22-12-10-20(11-13-22)18(25)16-6-8-21(19-16)9-7-17(23)24/h2-6,8H,7,9-13H2,1H3,(H,23,24)
InChIKeyGXEGBRHTZMTEPB-UHFFFAOYSA-N
MW406.46 g/mol
LogP0.81
Rot. Bonds6

About 3-[3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid

3-[3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid (PubChem CID 19470426) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-[3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
PubChem CID19470426
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name3-[3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccn(CCC(=O)O)n3)CC2)cc1
InChIInChI=1S/C18H22N4O5S/c1-14-2-4-15(5-3-14)28(26,27)22-12-10-20(11-13-22)18(25)16-6-8-21(19-16)9-7-17(23)24/h2-6,8H,7,9-13H2,1H3,(H,23,24)
InChIKeyGXEGBRHTZMTEPB-UHFFFAOYSA-N
XLogP0.81
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(morpholine-4-carbonyl)pyrazol-1-yl]propanoic acid
CID 19623576
(2-hydroxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27508668
1-methyl-4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazole-5-carboxylic acid
CID 19496382
(2-methylphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 1075998
[4-(benzenesulfonyl)piperazin-1-yl]-(1-phenylpyrazol-3-yl)methanone
CID 38820717
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone
CID 1147933
3-[3-[(4-methylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506568
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
[1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19472531
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
2-(1-methylimidazol-2-yl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 4881938

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid (CID 19470426) is 3-[3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccn(CCC(=O)O)n3)CC2)cc1.
What is the InChIKey of 3-[3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The InChIKey is GXEGBRHTZMTEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-14-2-4-15(5-3-14)28(26,27)22-12-10-20(11-13-22)18(25)16-6-8-21(19-16)9-7-17(23)24/h2-6,8H,7,9-13H2,1H3,(H,23,24).
What are the key properties of 3-[3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
3-[3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid has a molecular weight of 406.46 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19470426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).