1-methyl-4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazole-5-carboxylic acid

C17H20N4O5S — CID 19496382

IUPAC1-methyl-4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazole-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn(C)c3C(=O)O)CC2)cc1
InChIInChI=1S/C17H20N4O5S/c1-12-3-5-13(6-4-12)27(25,26)21-9-7-20(8-10-21)16(22)14-11-18-19(2)15(14)17(23)24/h3-6,11H,7-10H2,1-2H3,(H,23,24)
InChIKeyWTGKPMUJKFEHPL-UHFFFAOYSA-N
MW392.44 g/mol
LogP0.57
Rot. Bonds4

About 1-methyl-4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazole-5-carboxylic acid

1-methyl-4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazole-5-carboxylic acid (PubChem CID 19496382) has the molecular formula C17H20N4O5S and a molecular weight of 392.44 g/mol. Its IUPAC name is 1-methyl-4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazole-5-carboxylic acid
PubChem CID19496382
Molecular FormulaC17H20N4O5S
Molecular Weight392.44 g/mol
Exact Mass392.12
IUPAC Name1-methyl-4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazole-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn(C)c3C(=O)O)CC2)cc1
InChIInChI=1S/C17H20N4O5S/c1-12-3-5-13(6-4-12)27(25,26)21-9-7-20(8-10-21)16(22)14-11-18-19(2)15(14)17(23)24/h3-6,11H,7-10H2,1-2H3,(H,23,24)
InChIKeyWTGKPMUJKFEHPL-UHFFFAOYSA-N
XLogP0.57
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid
CID 29095932
(2-hydroxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27508668
(2-methylphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 1075998
(2,5-dimethylthiophen-3-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9368543
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 36997767
(2,4-dichlorophenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 4807172
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone
CID 1147933
3-[3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19470426
[5-ethyl-1-(4-methylphenyl)pyrazol-4-yl]-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 55575053
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 849899
2-[5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19487778
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazole-5-carboxylic acid (CID 19496382) is 1-methyl-4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazole-5-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn(C)c3C(=O)O)CC2)cc1.
What is the InChIKey of 1-methyl-4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazole-5-carboxylic acid?
The InChIKey is WTGKPMUJKFEHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S/c1-12-3-5-13(6-4-12)27(25,26)21-9-7-20(8-10-21)16(22)14-11-18-19(2)15(14)17(23)24/h3-6,11H,7-10H2,1-2H3,(H,23,24).
What are the key properties of 1-methyl-4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazole-5-carboxylic acid?
1-methyl-4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazole-5-carboxylic acid has a molecular weight of 392.44 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 19496382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).