2-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid

C14H16N4O5S2 — CID 19485695

IUPAC2-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccnn1CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C14H16N4O5S2/c19-12(10-18-11(14(20)21)3-4-15-18)16-5-7-17(8-6-16)25(22,23)13-2-1-9-24-13/h1-4,9H,5-8,10H2,(H,20,21)
InChIKeyDFRWSMMIFGVHEG-UHFFFAOYSA-N
MW384.44 g/mol
LogP0.18
Rot. Bonds5

About 2-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid

2-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid (PubChem CID 19485695) has the molecular formula C14H16N4O5S2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid
PubChem CID19485695
Molecular FormulaC14H16N4O5S2
Molecular Weight384.44 g/mol
Exact Mass384.06
IUPAC Name2-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccnn1CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C14H16N4O5S2/c19-12(10-18-11(14(20)21)3-4-15-18)16-5-7-17(8-6-16)25(22,23)13-2-1-9-24-13/h1-4,9H,5-8,10H2,(H,20,21)
InChIKeyDFRWSMMIFGVHEG-UHFFFAOYSA-N
XLogP0.18
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485709
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 19531514
1-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid
CID 19502329
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-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 19527538
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 19531302
(3R)-3-methyl-5-oxo-5-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pentanoic acid
CID 40636083
1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]ethanone
CID 19527754
2-(4-bromophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 26868722
pyrazin-2-yl-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810480
2-(1,2-benzoxazol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 9326726

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid (CID 19485695) is 2-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid is O=C(O)c1ccnn1CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of 2-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid?
The InChIKey is DFRWSMMIFGVHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O5S2/c19-12(10-18-11(14(20)21)3-4-15-18)16-5-7-17(8-6-16)25(22,23)13-2-1-9-24-13/h1-4,9H,5-8,10H2,(H,20,21).
What are the key properties of 2-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid?
2-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid has a molecular weight of 384.44 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19485695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).