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

C13H17BrN4O — CID 79355863

IUPAC5-amino-1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpyridin-2-one
SMILESCCn1nc(C)c(Br)c1Cn1cc(N)c(C)cc1=O
InChIInChI=1S/C13H17BrN4O/c1-4-18-11(13(14)9(3)16-18)7-17-6-10(15)8(2)5-12(17)19/h5-6H,4,7,15H2,1-3H3
InChIKeyCLGMDXPDGLTNNO-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.07
Rot. Bonds3

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

5-amino-1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpyridin-2-one (PubChem CID 79355863) has the molecular formula C13H17BrN4O and a molecular weight of 325.21 g/mol. Its IUPAC name is 5-amino-1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpyridin-2-one.

Molecular Properties

Compound Name5-amino-1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpyridin-2-one
PubChem CID79355863
Molecular FormulaC13H17BrN4O
Molecular Weight325.21 g/mol
Exact Mass324.06
IUPAC Name5-amino-1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpyridin-2-one
SMILESCCn1nc(C)c(Br)c1Cn1cc(N)c(C)cc1=O
InChIInChI=1S/C13H17BrN4O/c1-4-18-11(13(14)9(3)16-18)7-17-6-10(15)8(2)5-12(17)19/h5-6H,4,7,15H2,1-3H3
InChIKeyCLGMDXPDGLTNNO-UHFFFAOYSA-N
XLogP2.07
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.07
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-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpyridin-2-one?
The IUPAC name of 5-amino-1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpyridin-2-one (CID 79355863) is 5-amino-1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpyridin-2-one.
What is the SMILES notation for 5-amino-1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpyridin-2-one?
The canonical SMILES for 5-amino-1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpyridin-2-one is CCn1nc(C)c(Br)c1Cn1cc(N)c(C)cc1=O.
What is the InChIKey of 5-amino-1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpyridin-2-one?
The InChIKey is CLGMDXPDGLTNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O/c1-4-18-11(13(14)9(3)16-18)7-17-6-10(15)8(2)5-12(17)19/h5-6H,4,7,15H2,1-3H3.
What are the key properties of 5-amino-1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpyridin-2-one?
5-amino-1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpyridin-2-one has a molecular weight of 325.21 g/mol, XLogP of 2.07, 3 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-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpyridin-2-one is sourced from PubChem (CID 79355863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).