2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)ethanone

C13H17BrN4O — CID 102802797

IUPAC2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)ethanone
SMILESCCc1nn(C)c(CC(=O)c2cn(C)nc2C)c1Br
InChIInChI=1S/C13H17BrN4O/c1-5-10-13(14)11(18(4)16-10)6-12(19)9-7-17(3)15-8(9)2/h7H,5-6H2,1-4H3
InChIKeyUCHULYHYAJNAQO-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.21
Rot. Bonds4

About 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)ethanone

2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)ethanone (PubChem CID 102802797) has the molecular formula C13H17BrN4O and a molecular weight of 325.21 g/mol. Its IUPAC name is 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)ethanone
PubChem CID102802797
Molecular FormulaC13H17BrN4O
Molecular Weight325.21 g/mol
Exact Mass324.06
IUPAC Name2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)ethanone
SMILESCCc1nn(C)c(CC(=O)c2cn(C)nc2C)c1Br
InChIInChI=1S/C13H17BrN4O/c1-5-10-13(14)11(18(4)16-10)6-12(19)9-7-17(3)15-8(9)2/h7H,5-6H2,1-4H3
InChIKeyUCHULYHYAJNAQO-UHFFFAOYSA-N
XLogP2.21
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dibromophenyl)ethanone
CID 107976985
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dichlorophenyl)ethanone
CID 114977887
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)ethanone
CID 114977949
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(5-bromo-2-fluorophenyl)ethanone
CID 114894290
1-(3-bromo-2-chlorophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 114978090
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(4-bromo-2-methoxyphenyl)ethanone
CID 114978086
1-(4-amino-3,5-dichlorophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116609952
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-hydroxybutan-2-one
CID 103451555
1-(5-amino-2-pyridinyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116605319
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(4-bromo-3-fluorophenyl)ethanone
CID 114978073
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one
CID 114978046
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047382

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)ethanone?
The IUPAC name of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)ethanone (CID 102802797) is 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)ethanone?
The canonical SMILES for 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)ethanone is CCc1nn(C)c(CC(=O)c2cn(C)nc2C)c1Br.
What is the InChIKey of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)ethanone?
The InChIKey is UCHULYHYAJNAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O/c1-5-10-13(14)11(18(4)16-10)6-12(19)9-7-17(3)15-8(9)2/h7H,5-6H2,1-4H3.
What are the key properties of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)ethanone?
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)ethanone has a molecular weight of 325.21 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 102802797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).