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

C16H20BrF3N6O — CID 91956841

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
SMILESCc1nn(CC(C)C(=O)N2CCn3c(nnc3C(F)(F)F)C2C)c(C)c1Br
InChIInChI=1S/C16H20BrF3N6O/c1-8(7-26-10(3)12(17)9(2)23-26)14(27)24-5-6-25-13(11(24)4)21-22-15(25)16(18,19)20/h8,11H,5-7H2,1-4H3
InChIKeyYDEIIPYXLPAYSU-UHFFFAOYSA-N
MW449.28 g/mol
LogP3.11
Rot. Bonds3

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

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one (PubChem CID 91956841) has the molecular formula C16H20BrF3N6O and a molecular weight of 449.28 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
PubChem CID91956841
Molecular FormulaC16H20BrF3N6O
Molecular Weight449.28 g/mol
Exact Mass448.08
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
SMILESCc1nn(CC(C)C(=O)N2CCn3c(nnc3C(F)(F)F)C2C)c(C)c1Br
InChIInChI=1S/C16H20BrF3N6O/c1-8(7-26-10(3)12(17)9(2)23-26)14(27)24-5-6-25-13(11(24)4)21-22-15(25)16(18,19)20/h8,11H,5-7H2,1-4H3
InChIKeyYDEIIPYXLPAYSU-UHFFFAOYSA-N
XLogP3.11
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.28
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one (CID 91956841) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one is Cc1nn(CC(C)C(=O)N2CCn3c(nnc3C(F)(F)F)C2C)c(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
The InChIKey is YDEIIPYXLPAYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF3N6O/c1-8(7-26-10(3)12(17)9(2)23-26)14(27)24-5-6-25-13(11(24)4)21-22-15(25)16(18,19)20/h8,11H,5-7H2,1-4H3.
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one has a molecular weight of 449.28 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 91956841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).