methyl 4-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]sulfonylbenzoate

C17H22N4O4S — CID 71783857

IUPACmethyl 4-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCN(CCn3cccn3)CC2)cc1
InChIInChI=1S/C17H22N4O4S/c1-25-17(22)15-3-5-16(6-4-15)26(23,24)21-13-10-19(11-14-21)9-12-20-8-2-7-18-20/h2-8H,9-14H2,1H3
InChIKeyCKWUZODDXPFXPE-UHFFFAOYSA-N
MW378.45 g/mol
LogP0.68
Rot. Bonds6

About methyl 4-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]sulfonylbenzoate

methyl 4-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]sulfonylbenzoate (PubChem CID 71783857) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is methyl 4-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]sulfonylbenzoate
PubChem CID71783857
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Namemethyl 4-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCN(CCn3cccn3)CC2)cc1
InChIInChI=1S/C17H22N4O4S/c1-25-17(22)15-3-5-16(6-4-15)26(23,24)21-13-10-19(11-14-21)9-12-20-8-2-7-18-20/h2-8H,9-14H2,1H3
InChIKeyCKWUZODDXPFXPE-UHFFFAOYSA-N
XLogP0.68
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]sulfonylbenzoate (CID 71783857) is methyl 4-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCN(CCn3cccn3)CC2)cc1.
What is the InChIKey of methyl 4-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]sulfonylbenzoate?
The InChIKey is CKWUZODDXPFXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-25-17(22)15-3-5-16(6-4-15)26(23,24)21-13-10-19(11-14-21)9-12-20-8-2-7-18-20/h2-8H,9-14H2,1H3.
What are the key properties of methyl 4-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]sulfonylbenzoate?
methyl 4-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]sulfonylbenzoate has a molecular weight of 378.45 g/mol, XLogP of 0.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 71783857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).