1-[(1S,5R)-6-(3,5-diethyl-1-methylpyrazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone

C15H20F3N3O — CID 59033915

IUPAC1-[(1S,5R)-6-(3,5-diethyl-1-methylpyrazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone
SMILESCCc1nn(C)c(CC)c1C1[C@H]2CN(C(=O)C(F)(F)F)C[C@@H]12
InChIInChI=1S/C15H20F3N3O/c1-4-10-13(11(5-2)20(3)19-10)12-8-6-21(7-9(8)12)14(22)15(16,17)18/h8-9,12H,4-7H2,1-3H3/t8-,9+,12?
InChIKeyBUSJXZVYGFOONF-USUYBEQLSA-N
MW315.34 g/mol
LogP2.28
Rot. Bonds3

About 1-[(1S,5R)-6-(3,5-diethyl-1-methylpyrazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone

1-[(1S,5R)-6-(3,5-diethyl-1-methylpyrazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone (PubChem CID 59033915) has the molecular formula C15H20F3N3O and a molecular weight of 315.34 g/mol. Its IUPAC name is 1-[(1S,5R)-6-(3,5-diethyl-1-methylpyrazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(1S,5R)-6-(3,5-diethyl-1-methylpyrazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone
PubChem CID59033915
Molecular FormulaC15H20F3N3O
Molecular Weight315.34 g/mol
Exact Mass315.16
IUPAC Name1-[(1S,5R)-6-(3,5-diethyl-1-methylpyrazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone
SMILESCCc1nn(C)c(CC)c1C1[C@H]2CN(C(=O)C(F)(F)F)C[C@@H]12
InChIInChI=1S/C15H20F3N3O/c1-4-10-13(11(5-2)20(3)19-10)12-8-6-21(7-9(8)12)14(22)15(16,17)18/h8-9,12H,4-7H2,1-3H3/t8-,9+,12?
InChIKeyBUSJXZVYGFOONF-USUYBEQLSA-N
XLogP2.28
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-6-(3,5-diethyl-1-methylpyrazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(1S,5R)-6-(3,5-diethyl-1-methylpyrazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone (CID 59033915) is 1-[(1S,5R)-6-(3,5-diethyl-1-methylpyrazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(1S,5R)-6-(3,5-diethyl-1-methylpyrazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(1S,5R)-6-(3,5-diethyl-1-methylpyrazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone is CCc1nn(C)c(CC)c1C1[C@H]2CN(C(=O)C(F)(F)F)C[C@@H]12.
What is the InChIKey of 1-[(1S,5R)-6-(3,5-diethyl-1-methylpyrazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is BUSJXZVYGFOONF-USUYBEQLSA-N. The full InChI is InChI=1S/C15H20F3N3O/c1-4-10-13(11(5-2)20(3)19-10)12-8-6-21(7-9(8)12)14(22)15(16,17)18/h8-9,12H,4-7H2,1-3H3/t8-,9+,12?.
What are the key properties of 1-[(1S,5R)-6-(3,5-diethyl-1-methylpyrazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone?
1-[(1S,5R)-6-(3,5-diethyl-1-methylpyrazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 315.34 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-6-(3,5-diethyl-1-methylpyrazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 59033915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).