2-(5-bromo-2-pyridinyl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone

C13H14BrN3O — CID 105128789

IUPAC2-(5-bromo-2-pyridinyl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone
SMILESCCn1nc(C)cc1C(=O)Cc1ccc(Br)cn1
InChIInChI=1S/C13H14BrN3O/c1-3-17-12(6-9(2)16-17)13(18)7-11-5-4-10(14)8-15-11/h4-6,8H,3,7H2,1-2H3
InChIKeyWGFFFTGRDOYZRY-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.79
Rot. Bonds4

About 2-(5-bromo-2-pyridinyl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone

2-(5-bromo-2-pyridinyl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone (PubChem CID 105128789) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone
PubChem CID105128789
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name2-(5-bromo-2-pyridinyl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone
SMILESCCn1nc(C)cc1C(=O)Cc1ccc(Br)cn1
InChIInChI=1S/C13H14BrN3O/c1-3-17-12(6-9(2)16-17)13(18)7-11-5-4-10(14)8-15-11/h4-6,8H,3,7H2,1-2H3
InChIKeyWGFFFTGRDOYZRY-UHFFFAOYSA-N
XLogP2.79
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-ethyl-5-methylpyrazol-3-yl)-2-(1-methylpyrazol-3-yl)ethanone
CID 105123838
2-(3-bromothiophen-2-yl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone
CID 105092870
1-(2-ethyl-5-methylpyrazol-3-yl)-2-(furan-3-yl)ethanone
CID 105126066
1-(2-ethyl-5-methylpyrazol-3-yl)-2-thiophen-3-ylethanone
CID 105091117
2-(5-bromo-2-pyridinyl)-1-(5-bromo-3-pyridinyl)ethanone
CID 104799249
2-(5-bromo-2-pyridinyl)-1-(4-methyl-2-pyridinyl)ethanone
CID 104798902
1-(2-ethyl-5-methylpyrazol-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
CID 105112194
1-(2-ethyl-5-methylpyrazol-3-yl)but-3-en-1-one
CID 105083176
2-(5-bromo-2-pyridinyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanone
CID 114255296
aziridin-1-yl-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 127002241
2-(5-bromo-2-pyridinyl)-1-(2-methylpyrimidin-4-yl)ethanone
CID 104799331
5-bromo-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzoic acid
CID 66126977

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone (CID 105128789) is 2-(5-bromo-2-pyridinyl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone is CCn1nc(C)cc1C(=O)Cc1ccc(Br)cn1.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone?
The InChIKey is WGFFFTGRDOYZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-3-17-12(6-9(2)16-17)13(18)7-11-5-4-10(14)8-15-11/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 2-(5-bromo-2-pyridinyl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone?
2-(5-bromo-2-pyridinyl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone has a molecular weight of 308.18 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone is sourced from PubChem (CID 105128789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).