2-[2-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrazole-3-carboxylic acid

C12H18N4O5S — CID 19485709

IUPAC2-[2-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESCCS(=O)(=O)N1CCN(C(=O)Cn2nccc2C(=O)O)CC1
InChIInChI=1S/C12H18N4O5S/c1-2-22(20,21)15-7-5-14(6-8-15)11(17)9-16-10(12(18)19)3-4-13-16/h3-4H,2,5-9H2,1H3,(H,18,19)
InChIKeyLHOMFVASDKTTGB-UHFFFAOYSA-N
MW330.37 g/mol
LogP-0.92
Rot. Bonds5

About 2-[2-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrazole-3-carboxylic acid

2-[2-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrazole-3-carboxylic acid (PubChem CID 19485709) has the molecular formula C12H18N4O5S and a molecular weight of 330.37 g/mol. Its IUPAC name is 2-[2-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrazole-3-carboxylic acid
PubChem CID19485709
Molecular FormulaC12H18N4O5S
Molecular Weight330.37 g/mol
Exact Mass330.10
IUPAC Name2-[2-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESCCS(=O)(=O)N1CCN(C(=O)Cn2nccc2C(=O)O)CC1
InChIInChI=1S/C12H18N4O5S/c1-2-22(20,21)15-7-5-14(6-8-15)11(17)9-16-10(12(18)19)3-4-13-16/h3-4H,2,5-9H2,1H3,(H,18,19)
InChIKeyLHOMFVASDKTTGB-UHFFFAOYSA-N
XLogP-0.92
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 60780092
2-[2-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485690
2-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid
CID 19485695
2-(carboxymethyl)pyrazole-3-carboxylic acid
CID 19485803
2-(5-methylpyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
CID 19527465
2-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485570
2-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485579
2-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyrazole-3-carboxylic acid
CID 19485605
2-[2-(tert-butylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 60780045
2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]acetic acid
CID 19622019
2-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 19619900
2-[2-(4-ethylanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485417

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[2-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrazole-3-carboxylic acid (CID 19485709) is 2-[2-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[2-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[2-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrazole-3-carboxylic acid is CCS(=O)(=O)N1CCN(C(=O)Cn2nccc2C(=O)O)CC1.
What is the InChIKey of 2-[2-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrazole-3-carboxylic acid?
The InChIKey is LHOMFVASDKTTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O5S/c1-2-22(20,21)15-7-5-14(6-8-15)11(17)9-16-10(12(18)19)3-4-13-16/h3-4H,2,5-9H2,1H3,(H,18,19).
What are the key properties of 2-[2-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrazole-3-carboxylic acid?
2-[2-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrazole-3-carboxylic acid has a molecular weight of 330.37 g/mol, XLogP of -0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19485709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).