3-(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]propan-1-one

C15H18BrF3N6O — CID 91956838

IUPAC3-(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]propan-1-one
SMILESCc1nn(CCC(=O)N2CCn3c(nnc3C(F)(F)F)C2C)c(C)c1Br
InChIInChI=1S/C15H18BrF3N6O/c1-8-12(16)9(2)25(22-8)5-4-11(26)23-6-7-24-13(10(23)3)20-21-14(24)15(17,18)19/h10H,4-7H2,1-3H3
InChIKeyIPSVHEDYVWZNEY-UHFFFAOYSA-N
MW435.25 g/mol
LogP2.87
Rot. Bonds3

About 3-(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]propan-1-one

3-(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]propan-1-one (PubChem CID 91956838) has the molecular formula C15H18BrF3N6O and a molecular weight of 435.25 g/mol. Its IUPAC name is 3-(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]propan-1-one.

Molecular Properties

Compound Name3-(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]propan-1-one
PubChem CID91956838
Molecular FormulaC15H18BrF3N6O
Molecular Weight435.25 g/mol
Exact Mass434.07
IUPAC Name3-(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]propan-1-one
SMILESCc1nn(CCC(=O)N2CCn3c(nnc3C(F)(F)F)C2C)c(C)c1Br
InChIInChI=1S/C15H18BrF3N6O/c1-8-12(16)9(2)25(22-8)5-4-11(26)23-6-7-24-13(10(23)3)20-21-14(24)15(17,18)19/h10H,4-7H2,1-3H3
InChIKeyIPSVHEDYVWZNEY-UHFFFAOYSA-N
XLogP2.87
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.25
LogP ≤ 52.87
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)-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)-1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one (CID 91956838) is 3-(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]propan-1-one.
What is the SMILES notation for 3-(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]propan-1-one?
The canonical SMILES for 3-(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]propan-1-one is Cc1nn(CCC(=O)N2CCn3c(nnc3C(F)(F)F)C2C)c(C)c1Br.
What is the InChIKey of 3-(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]propan-1-one?
The InChIKey is IPSVHEDYVWZNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF3N6O/c1-8-12(16)9(2)25(22-8)5-4-11(26)23-6-7-24-13(10(23)3)20-21-14(24)15(17,18)19/h10H,4-7H2,1-3H3.
What are the key properties of 3-(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]propan-1-one?
3-(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]propan-1-one has a molecular weight of 435.25 g/mol, XLogP of 2.87, 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)-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 91956838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).