methyl 2-[4-[2-(2-chlorophenyl)piperazin-1-yl]sulfonylpyrazol-1-yl]acetate

C16H19ClN4O4S — CID 120765125

IUPACmethyl 2-[4-[2-(2-chlorophenyl)piperazin-1-yl]sulfonylpyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(S(=O)(=O)N2CCNCC2c2ccccc2Cl)cn1
InChIInChI=1S/C16H19ClN4O4S/c1-25-16(22)11-20-10-12(8-19-20)26(23,24)21-7-6-18-9-15(21)13-4-2-3-5-14(13)17/h2-5,8,10,15,18H,6-7,9,11H2,1H3
InChIKeyAECYBNAVWHBKJQ-UHFFFAOYSA-N
MW398.87 g/mol
LogP1.04
Rot. Bonds5

About methyl 2-[4-[2-(2-chlorophenyl)piperazin-1-yl]sulfonylpyrazol-1-yl]acetate

methyl 2-[4-[2-(2-chlorophenyl)piperazin-1-yl]sulfonylpyrazol-1-yl]acetate (PubChem CID 120765125) has the molecular formula C16H19ClN4O4S and a molecular weight of 398.87 g/mol. Its IUPAC name is methyl 2-[4-[2-(2-chlorophenyl)piperazin-1-yl]sulfonylpyrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(2-chlorophenyl)piperazin-1-yl]sulfonylpyrazol-1-yl]acetate
PubChem CID120765125
Molecular FormulaC16H19ClN4O4S
Molecular Weight398.87 g/mol
Exact Mass398.08
IUPAC Namemethyl 2-[4-[2-(2-chlorophenyl)piperazin-1-yl]sulfonylpyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(S(=O)(=O)N2CCNCC2c2ccccc2Cl)cn1
InChIInChI=1S/C16H19ClN4O4S/c1-25-16(22)11-20-10-12(8-19-20)26(23,24)21-7-6-18-9-15(21)13-4-2-3-5-14(13)17/h2-5,8,10,15,18H,6-7,9,11H2,1H3
InChIKeyAECYBNAVWHBKJQ-UHFFFAOYSA-N
XLogP1.04
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(2-chlorophenyl)piperazin-1-yl]sulfonylpyrazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-[2-(2-chlorophenyl)piperazin-1-yl]sulfonylpyrazol-1-yl]acetate (CID 120765125) is methyl 2-[4-[2-(2-chlorophenyl)piperazin-1-yl]sulfonylpyrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[2-(2-chlorophenyl)piperazin-1-yl]sulfonylpyrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[2-(2-chlorophenyl)piperazin-1-yl]sulfonylpyrazol-1-yl]acetate is COC(=O)Cn1cc(S(=O)(=O)N2CCNCC2c2ccccc2Cl)cn1.
What is the InChIKey of methyl 2-[4-[2-(2-chlorophenyl)piperazin-1-yl]sulfonylpyrazol-1-yl]acetate?
The InChIKey is AECYBNAVWHBKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O4S/c1-25-16(22)11-20-10-12(8-19-20)26(23,24)21-7-6-18-9-15(21)13-4-2-3-5-14(13)17/h2-5,8,10,15,18H,6-7,9,11H2,1H3.
What are the key properties of methyl 2-[4-[2-(2-chlorophenyl)piperazin-1-yl]sulfonylpyrazol-1-yl]acetate?
methyl 2-[4-[2-(2-chlorophenyl)piperazin-1-yl]sulfonylpyrazol-1-yl]acetate has a molecular weight of 398.87 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(2-chlorophenyl)piperazin-1-yl]sulfonylpyrazol-1-yl]acetate is sourced from PubChem (CID 120765125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).