1-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid

C18H22N4O5S — CID 19470992

IUPAC1-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)n3cc(C(=O)O)cn3)CC2)cc1
InChIInChI=1S/C18H22N4O5S/c1-13-3-5-16(6-4-13)28(26,27)21-9-7-20(8-10-21)17(23)14(2)22-12-15(11-19-22)18(24)25/h3-6,11-12,14H,7-10H2,1-2H3,(H,24,25)
InChIKeyQCQQXYZPKZGLEP-UHFFFAOYSA-N
MW406.46 g/mol
LogP0.98
Rot. Bonds5

About 1-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid

1-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid (PubChem CID 19470992) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is 1-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
PubChem CID19470992
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name1-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)n3cc(C(=O)O)cn3)CC2)cc1
InChIInChI=1S/C18H22N4O5S/c1-13-3-5-16(6-4-13)28(26,27)21-9-7-20(8-10-21)17(23)14(2)22-12-15(11-19-22)18(24)25/h3-6,11-12,14H,7-10H2,1-2H3,(H,24,25)
InChIKeyQCQQXYZPKZGLEP-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

1-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19622428
2-[5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19487778
1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one
CID 19536167
1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 134048474
(2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 93239817
(2S)-2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 7445057
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)methanone
CID 155495818
[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 26313374
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 849899
2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110797979
1-methyl-4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazole-5-carboxylic acid
CID 19496382
2-(4-bromopyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 19536526

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid (CID 19470992) is 1-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCN(C(=O)C(C)n3cc(C(=O)O)cn3)CC2)cc1.
What is the InChIKey of 1-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is QCQQXYZPKZGLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-13-3-5-16(6-4-13)28(26,27)21-9-7-20(8-10-21)17(23)14(2)22-12-15(11-19-22)18(24)25/h3-6,11-12,14H,7-10H2,1-2H3,(H,24,25).
What are the key properties of 1-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
1-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic 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 1-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19470992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).