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

C14H16BrF3N6O — CID 91956635

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[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)C2)c(C)c1Br
InChIInChI=1S/C14H16BrF3N6O/c1-8-12(15)9(2)24(21-8)4-3-11(25)22-5-6-23-10(7-22)19-20-13(23)14(16,17)18/h3-7H2,1-2H3
InChIKeyVGDHPWFCGHPJAF-UHFFFAOYSA-N
MW421.22 g/mol
LogP2.31
Rot. Bonds3

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[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-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one (PubChem CID 91956635) has the molecular formula C14H16BrF3N6O and a molecular weight of 421.22 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[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-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
PubChem CID91956635
Molecular FormulaC14H16BrF3N6O
Molecular Weight421.22 g/mol
Exact Mass420.05
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[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)C2)c(C)c1Br
InChIInChI=1S/C14H16BrF3N6O/c1-8-12(15)9(2)24(21-8)4-3-11(25)22-5-6-23-10(7-22)19-20-13(23)14(16,17)18/h3-7H2,1-2H3
InChIKeyVGDHPWFCGHPJAF-UHFFFAOYSA-N
XLogP2.31
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.22
LogP ≤ 52.31
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-[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-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one (CID 91956635) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[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-[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-[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)C2)c(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
The InChIKey is VGDHPWFCGHPJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N6O/c1-8-12(15)9(2)24(21-8)4-3-11(25)22-5-6-23-10(7-22)19-20-13(23)14(16,17)18/h3-7H2,1-2H3.
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[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-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one has a molecular weight of 421.22 g/mol, XLogP of 2.31, 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-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 91956635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).