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

C12H14BrClN4O — CID 80501785

IUPAC5-amino-3-bromo-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridin-2-one
SMILESCCn1nc(C)c(Cl)c1Cn1cc(N)cc(Br)c1=O
InChIInChI=1S/C12H14BrClN4O/c1-3-18-10(11(14)7(2)16-18)6-17-5-8(15)4-9(13)12(17)19/h4-5H,3,6,15H2,1-2H3
InChIKeyZGUIEZDWBXCRNA-UHFFFAOYSA-N
MW345.63 g/mol
LogP2.42
Rot. Bonds3

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

5-amino-3-bromo-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridin-2-one (PubChem CID 80501785) has the molecular formula C12H14BrClN4O and a molecular weight of 345.63 g/mol. Its IUPAC name is 5-amino-3-bromo-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridin-2-one.

Molecular Properties

Compound Name5-amino-3-bromo-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridin-2-one
PubChem CID80501785
Molecular FormulaC12H14BrClN4O
Molecular Weight345.63 g/mol
Exact Mass344.00
IUPAC Name5-amino-3-bromo-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridin-2-one
SMILESCCn1nc(C)c(Cl)c1Cn1cc(N)cc(Br)c1=O
InChIInChI=1S/C12H14BrClN4O/c1-3-18-10(11(14)7(2)16-18)6-17-5-8(15)4-9(13)12(17)19/h4-5H,3,6,15H2,1-2H3
InChIKeyZGUIEZDWBXCRNA-UHFFFAOYSA-N
XLogP2.42
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.63
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-bromo-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridin-2-one?
The IUPAC name of 5-amino-3-bromo-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridin-2-one (CID 80501785) is 5-amino-3-bromo-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridin-2-one.
What is the SMILES notation for 5-amino-3-bromo-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridin-2-one?
The canonical SMILES for 5-amino-3-bromo-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridin-2-one is CCn1nc(C)c(Cl)c1Cn1cc(N)cc(Br)c1=O.
What is the InChIKey of 5-amino-3-bromo-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridin-2-one?
The InChIKey is ZGUIEZDWBXCRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN4O/c1-3-18-10(11(14)7(2)16-18)6-17-5-8(15)4-9(13)12(17)19/h4-5H,3,6,15H2,1-2H3.
What are the key properties of 5-amino-3-bromo-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridin-2-one?
5-amino-3-bromo-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridin-2-one has a molecular weight of 345.63 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-bromo-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridin-2-one is sourced from PubChem (CID 80501785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).