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

C12H12BrN3O2 — CID 114255296

IUPAC2-(5-bromo-2-pyridinyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanone
SMILESCOc1cc(C(=O)Cc2ccc(Br)cn2)nn1C
InChIInChI=1S/C12H12BrN3O2/c1-16-12(18-2)6-10(15-16)11(17)5-9-4-3-8(13)7-14-9/h3-4,6-7H,5H2,1-2H3
InChIKeyBLDOHTUWDRWRJJ-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.01
Rot. Bonds4

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

2-(5-bromo-2-pyridinyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanone (PubChem CID 114255296) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanone
PubChem CID114255296
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name2-(5-bromo-2-pyridinyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanone
SMILESCOc1cc(C(=O)Cc2ccc(Br)cn2)nn1C
InChIInChI=1S/C12H12BrN3O2/c1-16-12(18-2)6-10(15-16)11(17)5-9-4-3-8(13)7-14-9/h3-4,6-7H,5H2,1-2H3
InChIKeyBLDOHTUWDRWRJJ-UHFFFAOYSA-N
XLogP2.01
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-bromo-2-pyridinyl)-N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]methanamine
CID 114255534
2-(5-bromo-2-pyridinyl)-1-(4-methoxythiophen-2-yl)ethanone
CID 115801115
2-(5-bromo-2-pyridinyl)-1-(4-methyl-2-pyridinyl)ethanone
CID 104798902
1-(2-amino-5-methoxyphenyl)-2-(5-bromo-2-pyridinyl)ethanone
CID 116602703
1-(5-amino-1-methylpyrazol-4-yl)-2-(5-bromo-2-pyridinyl)ethanone
CID 104799005
2-(5-bromo-2-pyridinyl)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 115800924
2-(5-bromo-2-pyridinyl)-1-(2-methylpyrimidin-4-yl)ethanone
CID 104799331
2-(5-bromo-2-pyridinyl)-1-(3-methoxythiophen-2-yl)ethanone
CID 115800936
2-(5-bromo-2-pyridinyl)-1-(2-ethyl-5-methylpyrazol-3-yl)ethanone
CID 105128789
1-(5-bromo-2-pyridinyl)-3-methoxy-3-methylbutan-2-one
CID 104799191
2-(5-bromo-2-pyridinyl)-1-(5-bromo-3-pyridinyl)ethanone
CID 104799249
2-(5-bromo-2-pyridinyl)-1-quinolin-2-ylethanone
CID 104798887

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanone?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanone (CID 114255296) is 2-(5-bromo-2-pyridinyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanone.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanone?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanone is COc1cc(C(=O)Cc2ccc(Br)cn2)nn1C.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanone?
The InChIKey is BLDOHTUWDRWRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-16-12(18-2)6-10(15-16)11(17)5-9-4-3-8(13)7-14-9/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 2-(5-bromo-2-pyridinyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanone?
2-(5-bromo-2-pyridinyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanone has a molecular weight of 310.15 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-1-(5-methoxy-1-methylpyrazol-3-yl)ethanone is sourced from PubChem (CID 114255296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).