1-[3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone

C20H22N6O3S — CID 122344903

IUPAC1-[3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCN(c3cc(-n4ccc(C)n4)ncn3)CC2)c1
InChIInChI=1S/C20H22N6O3S/c1-15-6-7-26(23-15)20-13-19(21-14-22-20)24-8-10-25(11-9-24)30(28,29)18-5-3-4-17(12-18)16(2)27/h3-7,12-14H,8-11H2,1-2H3
InChIKeyXZOZCTJZAKMIDO-UHFFFAOYSA-N
MW426.50 g/mol
LogP1.68
Rot. Bonds5

About 1-[3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone

1-[3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone (PubChem CID 122344903) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-[3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone
PubChem CID122344903
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC Name1-[3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCN(c3cc(-n4ccc(C)n4)ncn3)CC2)c1
InChIInChI=1S/C20H22N6O3S/c1-15-6-7-26(23-15)20-13-19(21-14-22-20)24-8-10-25(11-9-24)30(28,29)18-5-3-4-17(12-18)16(2)27/h3-7,12-14H,8-11H2,1-2H3
InChIKeyXZOZCTJZAKMIDO-UHFFFAOYSA-N
XLogP1.68
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine
CID 56920545
1-[3-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 122333157
(3-bromophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122344973
4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(3-methylpyrazol-1-yl)pyrimidine
CID 56920406
6-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 122344939
4-(3-methylpyrazol-1-yl)-6-[4-(1-propan-2-ylimidazol-4-yl)sulfonylpiperazin-1-yl]pyrimidine
CID 122344938
4-(3,5-dimethylpyrazol-1-yl)-6-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 50946302
3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
CID 122344795
1-[3-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 122340119
4-(3-methylpyrazol-1-yl)-6-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine
CID 166601638
2,2-dimethyl-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 70704009
(2-methylphenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70704010

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone (CID 122344903) is 1-[3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1cccc(S(=O)(=O)N2CCN(c3cc(-n4ccc(C)n4)ncn3)CC2)c1.
What is the InChIKey of 1-[3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is XZOZCTJZAKMIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c1-15-6-7-26(23-15)20-13-19(21-14-22-20)24-8-10-25(11-9-24)30(28,29)18-5-3-4-17(12-18)16(2)27/h3-7,12-14H,8-11H2,1-2H3.
What are the key properties of 1-[3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone?
1-[3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 426.50 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 122344903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).