2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]acetic acid

C12H18N4O5S — CID 19622019

IUPAC2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]acetic acid
SMILESCCS(=O)(=O)N1CCN(C(=O)c2cnn(CC(=O)O)c2)CC1
InChIInChI=1S/C12H18N4O5S/c1-2-22(20,21)16-5-3-14(4-6-16)12(19)10-7-13-15(8-10)9-11(17)18/h7-8H,2-6,9H2,1H3,(H,17,18)
InChIKeyRHDDLHMYRRRJBY-UHFFFAOYSA-N
MW330.37 g/mol
LogP-0.92
Rot. Bonds5

About 2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]acetic acid

2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]acetic acid (PubChem CID 19622019) has the molecular formula C12H18N4O5S and a molecular weight of 330.37 g/mol. Its IUPAC name is 2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]acetic acid
PubChem CID19622019
Molecular FormulaC12H18N4O5S
Molecular Weight330.37 g/mol
Exact Mass330.10
IUPAC Name2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]acetic acid
SMILESCCS(=O)(=O)N1CCN(C(=O)c2cnn(CC(=O)O)c2)CC1
InChIInChI=1S/C12H18N4O5S/c1-2-22(20,21)16-5-3-14(4-6-16)12(19)10-7-13-15(8-10)9-11(17)18/h7-8H,2-6,9H2,1H3,(H,17,18)
InChIKeyRHDDLHMYRRRJBY-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

(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9226953
2-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazol-1-yl]acetic acid
CID 19622022
(1-ethylpyrazol-4-yl)-piperazin-1-ylmethanone
CID 83883921
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 39688452
2-[4-(4-ethylpiperazin-4-ium-1-carbonyl)pyrazol-1-yl]acetate
CID 28850840
(4-ethylsulfonylpiperazin-1-yl)-(4-fluorophenyl)methanone;oxalic acid
CID 171154784
2-[4-(dipropylcarbamoyl)pyrazol-1-yl]acetic acid
CID 19621949
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(1-methylpyrrol-3-yl)methanone
CID 110810097
(4-ethylsulfonylpiperazin-1-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 146083479
2-(4-benzoylpiperazin-1-yl)sulfonylacetic acid
CID 43173110
(4-ethylsulfonylpiperazin-1-yl)-(3-hydroxyphenyl)methanone
CID 108570193
2-[2-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485709

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]acetic acid (CID 19622019) is 2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]acetic acid is CCS(=O)(=O)N1CCN(C(=O)c2cnn(CC(=O)O)c2)CC1.
What is the InChIKey of 2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]acetic acid?
The InChIKey is RHDDLHMYRRRJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O5S/c1-2-22(20,21)16-5-3-14(4-6-16)12(19)10-7-13-15(8-10)9-11(17)18/h7-8H,2-6,9H2,1H3,(H,17,18).
What are the key properties of 2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]acetic acid?
2-[4-(4-ethylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]acetic 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-[4-(4-ethylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19622019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).