1-(4-bromo-1,3-dimethylpyrazol-5-yl)hexan-2-one

C11H17BrN2O — CID 79404360

IUPAC1-(4-bromo-1,3-dimethylpyrazol-5-yl)hexan-2-one
SMILESCCCCC(=O)Cc1c(Br)c(C)nn1C
InChIInChI=1S/C11H17BrN2O/c1-4-5-6-9(15)7-10-11(12)8(2)13-14(10)3/h4-7H2,1-3H3
InChIKeyFQUVXXMYGQSQIX-UHFFFAOYSA-N
MW273.17 g/mol
LogP2.79
Rot. Bonds5

About 1-(4-bromo-1,3-dimethylpyrazol-5-yl)hexan-2-one

1-(4-bromo-1,3-dimethylpyrazol-5-yl)hexan-2-one (PubChem CID 79404360) has the molecular formula C11H17BrN2O and a molecular weight of 273.17 g/mol. Its IUPAC name is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)hexan-2-one.

Molecular Properties

Compound Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)hexan-2-one
PubChem CID79404360
Molecular FormulaC11H17BrN2O
Molecular Weight273.17 g/mol
Exact Mass272.05
IUPAC Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)hexan-2-one
SMILESCCCCC(=O)Cc1c(Br)c(C)nn1C
InChIInChI=1S/C11H17BrN2O/c1-4-5-6-9(15)7-10-11(12)8(2)13-14(10)3/h4-7H2,1-3H3
InChIKeyFQUVXXMYGQSQIX-UHFFFAOYSA-N
XLogP2.79
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)undecan-2-one
CID 114980152
1-(4-chloro-1,3-dimethylpyrazol-5-yl)heptan-2-one
CID 114979229
7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5-ethylheptan-2-one
CID 116578251
1-(4-bromo-1,3-dimethylpyrazol-5-yl)pent-4-en-2-one
CID 116659405
7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5,5-dimethylheptan-2-one
CID 116574883
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-propan-2-yloxypropan-2-one
CID 105110822
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylpentan-2-one
CID 114982267
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-piperidin-4-yloxybutan-2-one
CID 116572314
5-chloro-1-(4-chloro-1,3-dimethylpyrazol-5-yl)pentan-2-one
CID 66045871
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-(methylamino)pentan-2-one
CID 116555735
1-(1,3,5-trimethylpyrazol-4-yl)undecan-2-one
CID 105086358
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(ethylamino)-3-methylbutan-2-one
CID 116566152

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)hexan-2-one?
The IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)hexan-2-one (CID 79404360) is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)hexan-2-one.
What is the SMILES notation for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)hexan-2-one?
The canonical SMILES for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)hexan-2-one is CCCCC(=O)Cc1c(Br)c(C)nn1C.
What is the InChIKey of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)hexan-2-one?
The InChIKey is FQUVXXMYGQSQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O/c1-4-5-6-9(15)7-10-11(12)8(2)13-14(10)3/h4-7H2,1-3H3.
What are the key properties of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)hexan-2-one?
1-(4-bromo-1,3-dimethylpyrazol-5-yl)hexan-2-one has a molecular weight of 273.17 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)hexan-2-one is sourced from PubChem (CID 79404360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).