[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate

C22H22FN5O5S — CID 55629618

IUPAC[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cnn1-c1ccccn1
InChIInChI=1S/C22H22FN5O5S/c1-16-19(14-25-28(16)20-4-2-3-9-24-20)22(30)33-15-21(29)26-10-12-27(13-11-26)34(31,32)18-7-5-17(23)6-8-18/h2-9,14H,10-13,15H2,1H3
InChIKeyMSNGGIMBBYLVDG-UHFFFAOYSA-N
MW487.51 g/mol
LogP1.40
Rot. Bonds6

About [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate

[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 55629618) has the molecular formula C22H22FN5O5S and a molecular weight of 487.51 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
PubChem CID55629618
Molecular FormulaC22H22FN5O5S
Molecular Weight487.51 g/mol
Exact Mass487.13
IUPAC Name[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cnn1-c1ccccn1
InChIInChI=1S/C22H22FN5O5S/c1-16-19(14-25-28(16)20-4-2-3-9-24-20)22(30)33-15-21(29)26-10-12-27(13-11-26)34(31,32)18-7-5-17(23)6-8-18/h2-9,14H,10-13,15H2,1H3
InChIKeyMSNGGIMBBYLVDG-UHFFFAOYSA-N
XLogP1.40
TPSA114.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8648862
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 55640703
(2-oxo-2-piperidin-1-ylethyl) 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55648945
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-cyclopropylquinoline-4-carboxylate
CID 55403182
(2-oxo-2-phenothiazin-10-ylethyl) 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46425726
2-(4-ethylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8924861
2-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4820535
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 4822189
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 2629610
[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 16528254
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 71904291
[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 24629532

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate?
The IUPAC name of [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate (CID 55629618) is [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate is Cc1c(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cnn1-c1ccccn1.
What is the InChIKey of [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate?
The InChIKey is MSNGGIMBBYLVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O5S/c1-16-19(14-25-28(16)20-4-2-3-9-24-20)22(30)33-15-21(29)26-10-12-27(13-11-26)34(31,32)18-7-5-17(23)6-8-18/h2-9,14H,10-13,15H2,1H3.
What are the key properties of [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate?
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 487.51 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 55629618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).