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

C12H15BrN4O — CID 79355653

IUPAC5-amino-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpyridin-2-one
SMILESCc1cc(=O)n(Cc2c(Br)c(C)nn2C)cc1N
InChIInChI=1S/C12H15BrN4O/c1-7-4-11(18)17(5-9(7)14)6-10-12(13)8(2)15-16(10)3/h4-5H,6,14H2,1-3H3
InChIKeyNFUSPFGOCWMGEY-UHFFFAOYSA-N
MW311.18 g/mol
LogP1.59
Rot. Bonds2

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

5-amino-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpyridin-2-one (PubChem CID 79355653) has the molecular formula C12H15BrN4O and a molecular weight of 311.18 g/mol. Its IUPAC name is 5-amino-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpyridin-2-one.

Molecular Properties

Compound Name5-amino-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpyridin-2-one
PubChem CID79355653
Molecular FormulaC12H15BrN4O
Molecular Weight311.18 g/mol
Exact Mass310.04
IUPAC Name5-amino-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpyridin-2-one
SMILESCc1cc(=O)n(Cc2c(Br)c(C)nn2C)cc1N
InChIInChI=1S/C12H15BrN4O/c1-7-4-11(18)17(5-9(7)14)6-10-12(13)8(2)15-16(10)3/h4-5H,6,14H2,1-3H3
InChIKeyNFUSPFGOCWMGEY-UHFFFAOYSA-N
XLogP1.59
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpyridin-2-one?
The IUPAC name of 5-amino-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpyridin-2-one (CID 79355653) is 5-amino-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpyridin-2-one.
What is the SMILES notation for 5-amino-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpyridin-2-one?
The canonical SMILES for 5-amino-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpyridin-2-one is Cc1cc(=O)n(Cc2c(Br)c(C)nn2C)cc1N.
What is the InChIKey of 5-amino-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpyridin-2-one?
The InChIKey is NFUSPFGOCWMGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O/c1-7-4-11(18)17(5-9(7)14)6-10-12(13)8(2)15-16(10)3/h4-5H,6,14H2,1-3H3.
What are the key properties of 5-amino-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpyridin-2-one?
5-amino-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpyridin-2-one has a molecular weight of 311.18 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylpyridin-2-one is sourced from PubChem (CID 79355653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).