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

C15H18BrF3N6O3S — CID 19527489

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)N1CCN(S(=O)(=O)c2cnn(C)c2)CC1
InChIInChI=1S/C15H18BrF3N6O3S/c1-10-13(16)14(15(17,18)19)21-25(10)9-12(26)23-3-5-24(6-4-23)29(27,28)11-7-20-22(2)8-11/h7-8H,3-6,9H2,1-2H3
InChIKeyOIIBVYITTQOVLT-UHFFFAOYSA-N
MW499.31 g/mol
LogP1.24
Rot. Bonds4

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

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 19527489) has the molecular formula C15H18BrF3N6O3S and a molecular weight of 499.31 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
PubChem CID19527489
Molecular FormulaC15H18BrF3N6O3S
Molecular Weight499.31 g/mol
Exact Mass498.03
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)N1CCN(S(=O)(=O)c2cnn(C)c2)CC1
InChIInChI=1S/C15H18BrF3N6O3S/c1-10-13(16)14(15(17,18)19)21-25(10)9-12(26)23-3-5-24(6-4-23)29(27,28)11-7-20-22(2)8-11/h7-8H,3-6,9H2,1-2H3
InChIKeyOIIBVYITTQOVLT-UHFFFAOYSA-N
XLogP1.24
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.31
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone (CID 19527489) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-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-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone is Cc1c(Br)c(C(F)(F)F)nn1CC(=O)N1CCN(S(=O)(=O)c2cnn(C)c2)CC1.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is OIIBVYITTQOVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF3N6O3S/c1-10-13(16)14(15(17,18)19)21-25(10)9-12(26)23-3-5-24(6-4-23)29(27,28)11-7-20-22(2)8-11/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 499.31 g/mol, XLogP of 1.24, 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-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 19527489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).