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

C13H20BrN3O — CID 142591773

IUPAC1-(4-bromo-5-ethyl-1-methylpyrazol-3-yl)-3-(3-methylazetidin-1-yl)propan-1-one
SMILESCCc1c(Br)c(C(=O)CCN2CC(C)C2)nn1C
InChIInChI=1S/C13H20BrN3O/c1-4-10-12(14)13(15-16(10)3)11(18)5-6-17-7-9(2)8-17/h9H,4-8H2,1-3H3
InChIKeySHKTZDMLICVYOU-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.27
Rot. Bonds5

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

1-(4-bromo-5-ethyl-1-methylpyrazol-3-yl)-3-(3-methylazetidin-1-yl)propan-1-one (PubChem CID 142591773) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 1-(4-bromo-5-ethyl-1-methylpyrazol-3-yl)-3-(3-methylazetidin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-bromo-5-ethyl-1-methylpyrazol-3-yl)-3-(3-methylazetidin-1-yl)propan-1-one
PubChem CID142591773
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name1-(4-bromo-5-ethyl-1-methylpyrazol-3-yl)-3-(3-methylazetidin-1-yl)propan-1-one
SMILESCCc1c(Br)c(C(=O)CCN2CC(C)C2)nn1C
InChIInChI=1S/C13H20BrN3O/c1-4-10-12(14)13(15-16(10)3)11(18)5-6-17-7-9(2)8-17/h9H,4-8H2,1-3H3
InChIKeySHKTZDMLICVYOU-UHFFFAOYSA-N
XLogP2.27
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.27
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-methylazetidin-1-yl)propan-1-one?
The IUPAC name of 1-(4-bromo-5-ethyl-1-methylpyrazol-3-yl)-3-(3-methylazetidin-1-yl)propan-1-one (CID 142591773) is 1-(4-bromo-5-ethyl-1-methylpyrazol-3-yl)-3-(3-methylazetidin-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-bromo-5-ethyl-1-methylpyrazol-3-yl)-3-(3-methylazetidin-1-yl)propan-1-one?
The canonical SMILES for 1-(4-bromo-5-ethyl-1-methylpyrazol-3-yl)-3-(3-methylazetidin-1-yl)propan-1-one is CCc1c(Br)c(C(=O)CCN2CC(C)C2)nn1C.
What is the InChIKey of 1-(4-bromo-5-ethyl-1-methylpyrazol-3-yl)-3-(3-methylazetidin-1-yl)propan-1-one?
The InChIKey is SHKTZDMLICVYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-4-10-12(14)13(15-16(10)3)11(18)5-6-17-7-9(2)8-17/h9H,4-8H2,1-3H3.
What are the key properties of 1-(4-bromo-5-ethyl-1-methylpyrazol-3-yl)-3-(3-methylazetidin-1-yl)propan-1-one?
1-(4-bromo-5-ethyl-1-methylpyrazol-3-yl)-3-(3-methylazetidin-1-yl)propan-1-one has a molecular weight of 314.23 g/mol, XLogP of 2.27, 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-methylazetidin-1-yl)propan-1-one is sourced from PubChem (CID 142591773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).