1-(4-bromo-5-ethyl-1-methylpyrazol-3-yl)-3-(3-fluoroazetidin-1-yl)propan-1-one

C12H17BrFN3O — CID 155123494

IUPAC1-(4-bromo-5-ethyl-1-methylpyrazol-3-yl)-3-(3-fluoroazetidin-1-yl)propan-1-one
SMILESCCc1c(Br)c(C(=O)CCN2CC(F)C2)nn1C
InChIInChI=1S/C12H17BrFN3O/c1-3-9-11(13)12(15-16(9)2)10(18)4-5-17-6-8(14)7-17/h8H,3-7H2,1-2H3
InChIKeyYWMCWTXHNXJNJC-UHFFFAOYSA-N
MW318.19 g/mol
LogP1.97
Rot. Bonds5

About 1-(4-bromo-5-ethyl-1-methylpyrazol-3-yl)-3-(3-fluoroazetidin-1-yl)propan-1-one

1-(4-bromo-5-ethyl-1-methylpyrazol-3-yl)-3-(3-fluoroazetidin-1-yl)propan-1-one (PubChem CID 155123494) has the molecular formula C12H17BrFN3O and a molecular weight of 318.19 g/mol. Its IUPAC name is 1-(4-bromo-5-ethyl-1-methylpyrazol-3-yl)-3-(3-fluoroazetidin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-bromo-5-ethyl-1-methylpyrazol-3-yl)-3-(3-fluoroazetidin-1-yl)propan-1-one
PubChem CID155123494
Molecular FormulaC12H17BrFN3O
Molecular Weight318.19 g/mol
Exact Mass317.05
IUPAC Name1-(4-bromo-5-ethyl-1-methylpyrazol-3-yl)-3-(3-fluoroazetidin-1-yl)propan-1-one
SMILESCCc1c(Br)c(C(=O)CCN2CC(F)C2)nn1C
InChIInChI=1S/C12H17BrFN3O/c1-3-9-11(13)12(15-16(9)2)10(18)4-5-17-6-8(14)7-17/h8H,3-7H2,1-2H3
InChIKeyYWMCWTXHNXJNJC-UHFFFAOYSA-N
XLogP1.97
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-ethyl-1-methylpyrazol-3-yl)-3-(3-fluoroazetidin-1-yl)propan-1-one?
The IUPAC name of 1-(4-bromo-5-ethyl-1-methylpyrazol-3-yl)-3-(3-fluoroazetidin-1-yl)propan-1-one (CID 155123494) is 1-(4-bromo-5-ethyl-1-methylpyrazol-3-yl)-3-(3-fluoroazetidin-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-bromo-5-ethyl-1-methylpyrazol-3-yl)-3-(3-fluoroazetidin-1-yl)propan-1-one?
The canonical SMILES for 1-(4-bromo-5-ethyl-1-methylpyrazol-3-yl)-3-(3-fluoroazetidin-1-yl)propan-1-one is CCc1c(Br)c(C(=O)CCN2CC(F)C2)nn1C.
What is the InChIKey of 1-(4-bromo-5-ethyl-1-methylpyrazol-3-yl)-3-(3-fluoroazetidin-1-yl)propan-1-one?
The InChIKey is YWMCWTXHNXJNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN3O/c1-3-9-11(13)12(15-16(9)2)10(18)4-5-17-6-8(14)7-17/h8H,3-7H2,1-2H3.
What are the key properties of 1-(4-bromo-5-ethyl-1-methylpyrazol-3-yl)-3-(3-fluoroazetidin-1-yl)propan-1-one?
1-(4-bromo-5-ethyl-1-methylpyrazol-3-yl)-3-(3-fluoroazetidin-1-yl)propan-1-one has a molecular weight of 318.19 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-ethyl-1-methylpyrazol-3-yl)-3-(3-fluoroazetidin-1-yl)propan-1-one is sourced from PubChem (CID 155123494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).