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

C17H21F3N6O — CID 91956755

IUPAC3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
SMILESC=CCn1nc(C)c(CCC(=O)N2CCn3c(nnc3C(F)(F)F)C2)c1C
InChIInChI=1S/C17H21F3N6O/c1-4-7-26-12(3)13(11(2)23-26)5-6-15(27)24-8-9-25-14(10-24)21-22-16(25)17(18,19)20/h4H,1,5-10H2,2-3H3
InChIKeySAGXKHNAXNNASU-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.27
Rot. Bonds5

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

3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one (PubChem CID 91956755) has the molecular formula C17H21F3N6O and a molecular weight of 382.39 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-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-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
PubChem CID91956755
Molecular FormulaC17H21F3N6O
Molecular Weight382.39 g/mol
Exact Mass382.17
IUPAC Name3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
SMILESC=CCn1nc(C)c(CCC(=O)N2CCn3c(nnc3C(F)(F)F)C2)c1C
InChIInChI=1S/C17H21F3N6O/c1-4-7-26-12(3)13(11(2)23-26)5-6-15(27)24-8-9-25-14(10-24)21-22-16(25)17(18,19)20/h4H,1,5-10H2,2-3H3
InChIKeySAGXKHNAXNNASU-UHFFFAOYSA-N
XLogP2.27
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-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-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one (CID 91956755) is 3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-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-(3,5-dimethyl-1-prop-2-enylpyrazol-4-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-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one is C=CCn1nc(C)c(CCC(=O)N2CCn3c(nnc3C(F)(F)F)C2)c1C.
What is the InChIKey of 3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
The InChIKey is SAGXKHNAXNNASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O/c1-4-7-26-12(3)13(11(2)23-26)5-6-15(27)24-8-9-25-14(10-24)21-22-16(25)17(18,19)20/h4H,1,5-10H2,2-3H3.
What are the key properties of 3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-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 382.39 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-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 91956755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).