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

C14H16N4O5S2 — CID 19502329

IUPAC1-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(CC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)n1
InChIInChI=1S/C14H16N4O5S2/c19-12(10-17-4-3-11(15-17)14(20)21)16-5-7-18(8-6-16)25(22,23)13-2-1-9-24-13/h1-4,9H,5-8,10H2,(H,20,21)
InChIKeyWHJCZLAZTQIOJP-UHFFFAOYSA-N
MW384.44 g/mol
LogP0.18
Rot. Bonds5

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

1-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid (PubChem CID 19502329) has the molecular formula C14H16N4O5S2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 1-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid
PubChem CID19502329
Molecular FormulaC14H16N4O5S2
Molecular Weight384.44 g/mol
Exact Mass384.06
IUPAC Name1-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(CC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)n1
InChIInChI=1S/C14H16N4O5S2/c19-12(10-17-4-3-11(15-17)14(20)21)16-5-7-18(8-6-16)25(22,23)13-2-1-9-24-13/h1-4,9H,5-8,10H2,(H,20,21)
InChIKeyWHJCZLAZTQIOJP-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-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid
CID 19485695
1-[1-oxo-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-yl]pyrazole-3-carboxylic acid
CID 19506326
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 19531514
(3R)-3-methyl-5-oxo-5-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pentanoic acid
CID 40636083
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
[1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 19472884
imidazol-1-yl-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 9120724
2-(4-bromophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 26868722
N-[(1R)-3-oxo-1-phenyl-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propyl]acetamide
CID 8924431
1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]ethanone
CID 19527754
N,N-dimethyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 9111668

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid (CID 19502329) is 1-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(CC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)n1.
What is the InChIKey of 1-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid?
The InChIKey is WHJCZLAZTQIOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O5S2/c19-12(10-17-4-3-11(15-17)14(20)21)16-5-7-18(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 1-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid?
1-[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 1-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19502329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).