2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone

C14H16BrF3N6O — CID 91956821

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
SMILESCc1nn(CC(=O)N2CCn3c(nnc3C(F)(F)F)C2C)c(C)c1Br
InChIInChI=1S/C14H16BrF3N6O/c1-7-11(15)8(2)24(21-7)6-10(25)22-4-5-23-12(9(22)3)19-20-13(23)14(16,17)18/h9H,4-6H2,1-3H3
InChIKeyAEPAHICTGQCMKF-UHFFFAOYSA-N
MW421.22 g/mol
LogP2.48
Rot. Bonds2

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone (PubChem CID 91956821) has the molecular formula C14H16BrF3N6O and a molecular weight of 421.22 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
PubChem CID91956821
Molecular FormulaC14H16BrF3N6O
Molecular Weight421.22 g/mol
Exact Mass420.05
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
SMILESCc1nn(CC(=O)N2CCn3c(nnc3C(F)(F)F)C2C)c(C)c1Br
InChIInChI=1S/C14H16BrF3N6O/c1-7-11(15)8(2)24(21-7)6-10(25)22-4-5-23-12(9(22)3)19-20-13(23)14(16,17)18/h9H,4-6H2,1-3H3
InChIKeyAEPAHICTGQCMKF-UHFFFAOYSA-N
XLogP2.48
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.22
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone (CID 91956821) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone is Cc1nn(CC(=O)N2CCn3c(nnc3C(F)(F)F)C2C)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The InChIKey is AEPAHICTGQCMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N6O/c1-7-11(15)8(2)24(21-7)6-10(25)22-4-5-23-12(9(22)3)19-20-13(23)14(16,17)18/h9H,4-6H2,1-3H3.
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone has a molecular weight of 421.22 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone is sourced from PubChem (CID 91956821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).