2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone

C16H20BrF3N6O3S — CID 19527491

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1c(S(=O)(=O)N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Br)c3C)CC2)cnn1C
InChIInChI=1S/C16H20BrF3N6O3S/c1-10-12(8-21-23(10)3)30(28,29)25-6-4-24(5-7-25)13(27)9-26-11(2)14(17)15(22-26)16(18,19)20/h8H,4-7,9H2,1-3H3
InChIKeyFANUEPBMEJEGGJ-UHFFFAOYSA-N
MW513.34 g/mol
LogP1.55
Rot. Bonds4

About 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 19527491) has the molecular formula C16H20BrF3N6O3S and a molecular weight of 513.34 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
PubChem CID19527491
Molecular FormulaC16H20BrF3N6O3S
Molecular Weight513.34 g/mol
Exact Mass512.05
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1c(S(=O)(=O)N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Br)c3C)CC2)cnn1C
InChIInChI=1S/C16H20BrF3N6O3S/c1-10-12(8-21-23(10)3)30(28,29)25-6-4-24(5-7-25)13(27)9-26-11(2)14(17)15(22-26)16(18,19)20/h8H,4-7,9H2,1-3H3
InChIKeyFANUEPBMEJEGGJ-UHFFFAOYSA-N
XLogP1.55
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.34
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1-{4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}ethanone
CID 4771668
1-{[1-(difluoromethyl)-3,5-dimethyl-1H-pyrazol-4-yl]sulfonyl}-4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 17022436
1-{[1-(difluoromethyl)-3,5-dimethyl-1H-pyrazol-4-yl]sulfonyl}-4-[(1,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 17022444
1-{3-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoyl}-4-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 17022913
[4-Bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19279533
[4-Bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19279535
[4-Bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19279536
[4-Bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19479062
[4-Bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19479064
[4-Bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19479065
1-[4-(1-Methylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 19527393
1-[4-(1,5-Dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 19527395

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone (CID 19527491) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone is Cc1c(S(=O)(=O)N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Br)c3C)CC2)cnn1C.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is FANUEPBMEJEGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF3N6O3S/c1-10-12(8-21-23(10)3)30(28,29)25-6-4-24(5-7-25)13(27)9-26-11(2)14(17)15(22-26)16(18,19)20/h8H,4-7,9H2,1-3H3.
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 513.34 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 19527491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).