5-[4-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylic acid

C15H17ClN4O6S — CID 75417967

IUPAC5-[4-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylic acid
SMILESCc1nn(C)c(Cl)c1C(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)O)o2)CC1
InChIInChI=1S/C15H17ClN4O6S/c1-9-12(13(16)18(2)17-9)14(21)19-5-7-20(8-6-19)27(24,25)11-4-3-10(26-11)15(22)23/h3-4H,5-8H2,1-2H3,(H,22,23)
InChIKeyFWWWMSDQDHWMAA-UHFFFAOYSA-N
MW416.84 g/mol
LogP0.82
Rot. Bonds4

About 5-[4-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylic acid

5-[4-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylic acid (PubChem CID 75417967) has the molecular formula C15H17ClN4O6S and a molecular weight of 416.84 g/mol. Its IUPAC name is 5-[4-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylic acid
PubChem CID75417967
Molecular FormulaC15H17ClN4O6S
Molecular Weight416.84 g/mol
Exact Mass416.06
IUPAC Name5-[4-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylic acid
SMILESCc1nn(C)c(Cl)c1C(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)O)o2)CC1
InChIInChI=1S/C15H17ClN4O6S/c1-9-12(13(16)18(2)17-9)14(21)19-5-7-20(8-6-19)27(24,25)11-4-3-10(26-11)15(22)23/h3-4H,5-8H2,1-2H3,(H,22,23)
InChIKeyFWWWMSDQDHWMAA-UHFFFAOYSA-N
XLogP0.82
TPSA125.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-acetylpiperazin-1-yl)sulfonylfuran-2-carboxylic acid
CID 29077415
[4-(benzenesulfonyl)piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 38071484
(5-chloro-1,3-dimethylpyrazol-4-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 18282259
ethyl 5-[4-(4-bromo-2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55692469
[4-(benzenesulfonyl)piperazin-1-yl]-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methanone
CID 27509662
(5-chloro-1,3-dimethylpyrazol-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 24610345
[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 55498651
(5-chloro-1,3-dimethylpyrazol-4-yl)-(4-phenylmethoxypiperidin-1-yl)methanone
CID 56807408
(5-chloro-1,3-dimethylpyrazol-4-yl)-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 30455819
(2R)-2-[4-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetamide
CID 30344936
5-chloro-1,3-dimethyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide
CID 46593410
[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 33222733

Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylic acid?
The IUPAC name of 5-[4-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylic acid (CID 75417967) is 5-[4-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[4-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylic acid?
The canonical SMILES for 5-[4-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylic acid is Cc1nn(C)c(Cl)c1C(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)O)o2)CC1.
What is the InChIKey of 5-[4-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylic acid?
The InChIKey is FWWWMSDQDHWMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O6S/c1-9-12(13(16)18(2)17-9)14(21)19-5-7-20(8-6-19)27(24,25)11-4-3-10(26-11)15(22)23/h3-4H,5-8H2,1-2H3,(H,22,23).
What are the key properties of 5-[4-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylic acid?
5-[4-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylic acid has a molecular weight of 416.84 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylic acid is sourced from PubChem (CID 75417967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).