5-(4-methyl-3-oxopiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylic acid

C9H12N4O5S — CID 64680693

IUPAC5-(4-methyl-3-oxopiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylic acid
SMILESCN1CCN(S(=O)(=O)c2[nH]ncc2C(=O)O)CC1=O
InChIInChI=1S/C9H12N4O5S/c1-12-2-3-13(5-7(12)14)19(17,18)8-6(9(15)16)4-10-11-8/h4H,2-3,5H2,1H3,(H,10,11)(H,15,16)
InChIKeyLEDRAPULCSWGEW-UHFFFAOYSA-N
MW288.28 g/mol
LogP-1.43
Rot. Bonds3

About 5-(4-methyl-3-oxopiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylic acid

5-(4-methyl-3-oxopiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylic acid (PubChem CID 64680693) has the molecular formula C9H12N4O5S and a molecular weight of 288.28 g/mol. Its IUPAC name is 5-(4-methyl-3-oxopiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-methyl-3-oxopiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylic acid
PubChem CID64680693
Molecular FormulaC9H12N4O5S
Molecular Weight288.28 g/mol
Exact Mass288.05
IUPAC Name5-(4-methyl-3-oxopiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylic acid
SMILESCN1CCN(S(=O)(=O)c2[nH]ncc2C(=O)O)CC1=O
InChIInChI=1S/C9H12N4O5S/c1-12-2-3-13(5-7(12)14)19(17,18)8-6(9(15)16)4-10-11-8/h4H,2-3,5H2,1H3,(H,10,11)(H,15,16)
InChIKeyLEDRAPULCSWGEW-UHFFFAOYSA-N
XLogP-1.43
TPSA123.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 5-1.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-aminopiperidin-1-yl)sulfonyl-1H-pyrazole-4-carboxylic acid
CID 61402961
5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-1H-pyrazole-4-carboxylic acid
CID 114408294
5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrazole-4-carboxylic acid
CID 63002352
5-[4-(hydroxymethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylic acid
CID 54934357
5-(8-azaspiro[4.5]decan-8-ylsulfonyl)-1H-pyrazole-4-carboxylic acid
CID 63158855
4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
CID 64682605
5-(1,4-oxazepan-4-ylsulfonyl)-1H-pyrazole-4-carboxylic acid
CID 62988685
1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazin-2-one
CID 64694556
5-(3-acetamidopiperidin-1-yl)sulfonyl-1H-pyrazole-4-carboxylic acid
CID 60951312
1-methyl-4-[[4-(methylamino)-3-pyridinyl]sulfonyl]piperazin-2-one
CID 64694981
5-[(3R)-3-methylmorpholin-4-yl]sulfonyl-1H-pyrazole-4-carboxylic acid
CID 93350476
5-[2-(methylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylic acid
CID 60950937

Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-3-oxopiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-(4-methyl-3-oxopiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylic acid (CID 64680693) is 5-(4-methyl-3-oxopiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-methyl-3-oxopiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(4-methyl-3-oxopiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylic acid is CN1CCN(S(=O)(=O)c2[nH]ncc2C(=O)O)CC1=O.
What is the InChIKey of 5-(4-methyl-3-oxopiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylic acid?
The InChIKey is LEDRAPULCSWGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O5S/c1-12-2-3-13(5-7(12)14)19(17,18)8-6(9(15)16)4-10-11-8/h4H,2-3,5H2,1H3,(H,10,11)(H,15,16).
What are the key properties of 5-(4-methyl-3-oxopiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylic acid?
5-(4-methyl-3-oxopiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylic acid has a molecular weight of 288.28 g/mol, XLogP of -1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-3-oxopiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 64680693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).