1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-methylpiperidin-2-one

C12H18BrN3O — CID 104680270

IUPAC1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-methylpiperidin-2-one
SMILESCc1nn(C)c(CN2CCCC(C)C2=O)c1Br
InChIInChI=1S/C12H18BrN3O/c1-8-5-4-6-16(12(8)17)7-10-11(13)9(2)14-15(10)3/h8H,4-7H2,1-3H3
InChIKeyIOLDAOMCYZTFQB-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.25
Rot. Bonds2

About 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-methylpiperidin-2-one

1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-methylpiperidin-2-one (PubChem CID 104680270) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-methylpiperidin-2-one.

Molecular Properties

Compound Name1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-methylpiperidin-2-one
PubChem CID104680270
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-methylpiperidin-2-one
SMILESCc1nn(C)c(CN2CCCC(C)C2=O)c1Br
InChIInChI=1S/C12H18BrN3O/c1-8-5-4-6-16(12(8)17)7-10-11(13)9(2)14-15(10)3/h8H,4-7H2,1-3H3
InChIKeyIOLDAOMCYZTFQB-UHFFFAOYSA-N
XLogP2.25
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-methylpiperidin-2-one?
The IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-methylpiperidin-2-one (CID 104680270) is 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-methylpiperidin-2-one.
What is the SMILES notation for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-methylpiperidin-2-one?
The canonical SMILES for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-methylpiperidin-2-one is Cc1nn(C)c(CN2CCCC(C)C2=O)c1Br.
What is the InChIKey of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-methylpiperidin-2-one?
The InChIKey is IOLDAOMCYZTFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-8-5-4-6-16(12(8)17)7-10-11(13)9(2)14-15(10)3/h8H,4-7H2,1-3H3.
What are the key properties of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-methylpiperidin-2-one?
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-methylpiperidin-2-one has a molecular weight of 300.20 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-methylpiperidin-2-one is sourced from PubChem (CID 104680270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).