2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(6-methyl-3-pyridinyl)ethanone

C13H14BrN3O — CID 105110721

IUPAC2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(6-methyl-3-pyridinyl)ethanone
SMILESCc1ccc(C(=O)Cc2c(Br)c(C)nn2C)cn1
InChIInChI=1S/C13H14BrN3O/c1-8-4-5-10(7-15-8)12(18)6-11-13(14)9(2)16-17(11)3/h4-5,7H,6H2,1-3H3
InChIKeyNQYJBRUFPXWIRT-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.62
Rot. Bonds3

About 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(6-methyl-3-pyridinyl)ethanone

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(6-methyl-3-pyridinyl)ethanone (PubChem CID 105110721) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(6-methyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(6-methyl-3-pyridinyl)ethanone
PubChem CID105110721
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(6-methyl-3-pyridinyl)ethanone
SMILESCc1ccc(C(=O)Cc2c(Br)c(C)nn2C)cn1
InChIInChI=1S/C13H14BrN3O/c1-8-4-5-10(7-15-8)12(18)6-11-13(14)9(2)16-17(11)3/h4-5,7H,6H2,1-3H3
InChIKeyNQYJBRUFPXWIRT-UHFFFAOYSA-N
XLogP2.62
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-[4-(difluoromethoxy)phenyl]ethanone
CID 114982046
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-2-pyridinyl)ethanone
CID 79721702
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-methylfuran-2-yl)ethanone
CID 114982037
2-(1-methylpyrazol-3-yl)-1-(6-methyl-3-pyridinyl)ethanone
CID 105123749
1-(4-bromo-2,6-difluorophenyl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanone
CID 114982154
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1-methylindazol-3-yl)ethanone
CID 103124833
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-pyrazolo[1,5-a]pyridin-3-ylethanone
CID 103124830
(1R)-1-amino-3-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-phenylpropan-2-one
CID 104891130
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylpentan-2-one
CID 114982267
1-(4-bromo-1,3-dimethylpyrazol-5-yl)pent-4-en-2-one
CID 116659405
1-(4-bromo-1,3-dimethylpyrazol-5-yl)hexan-2-one
CID 79404360
2-(methylamino)-1-(6-methyl-3-pyridinyl)ethanone
CID 82596607

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(6-methyl-3-pyridinyl)ethanone?
The IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(6-methyl-3-pyridinyl)ethanone (CID 105110721) is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(6-methyl-3-pyridinyl)ethanone.
What is the SMILES notation for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(6-methyl-3-pyridinyl)ethanone?
The canonical SMILES for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(6-methyl-3-pyridinyl)ethanone is Cc1ccc(C(=O)Cc2c(Br)c(C)nn2C)cn1.
What is the InChIKey of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(6-methyl-3-pyridinyl)ethanone?
The InChIKey is NQYJBRUFPXWIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-8-4-5-10(7-15-8)12(18)6-11-13(14)9(2)16-17(11)3/h4-5,7H,6H2,1-3H3.
What are the key properties of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(6-methyl-3-pyridinyl)ethanone?
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(6-methyl-3-pyridinyl)ethanone has a molecular weight of 308.18 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(6-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 105110721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).