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

C12H19BrN2O — CID 114982267

IUPAC1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylpentan-2-one
SMILESCCC(C)(C)C(=O)Cc1c(Br)c(C)nn1C
InChIInChI=1S/C12H19BrN2O/c1-6-12(3,4)10(16)7-9-11(13)8(2)14-15(9)5/h6-7H2,1-5H3
InChIKeyVXNQLSQSCGRBPI-UHFFFAOYSA-N
MW287.20 g/mol
LogP3.04
Rot. Bonds4

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

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylpentan-2-one (PubChem CID 114982267) has the molecular formula C12H19BrN2O and a molecular weight of 287.20 g/mol. Its IUPAC name is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylpentan-2-one.

Molecular Properties

Compound Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylpentan-2-one
PubChem CID114982267
Molecular FormulaC12H19BrN2O
Molecular Weight287.20 g/mol
Exact Mass286.07
IUPAC Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylpentan-2-one
SMILESCCC(C)(C)C(=O)Cc1c(Br)c(C)nn1C
InChIInChI=1S/C12H19BrN2O/c1-6-12(3,4)10(16)7-9-11(13)8(2)14-15(9)5/h6-7H2,1-5H3
InChIKeyVXNQLSQSCGRBPI-UHFFFAOYSA-N
XLogP3.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylpentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one
CID 114978046
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(ethylamino)-3-methylbutan-2-one
CID 116566152
1-(4-bromo-1,3-dimethylpyrazol-5-yl)hexan-2-one
CID 79404360
4-bromo-5-[2-(bromomethyl)-2-methylbutyl]-1,3-dimethylpyrazole
CID 66050936
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-methylbutan-1-ol
CID 66058119
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-3-ethyl-1-methylpyrazol-5-yl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047382
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-propan-2-yloxypropan-2-one
CID 105110822
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4-methylpyrrolidin-3-yl)ethanone
CID 116572602
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanone
CID 113299251
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 105110799

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylpentan-2-one?
The IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylpentan-2-one (CID 114982267) is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylpentan-2-one.
What is the SMILES notation for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylpentan-2-one?
The canonical SMILES for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylpentan-2-one is CCC(C)(C)C(=O)Cc1c(Br)c(C)nn1C.
What is the InChIKey of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylpentan-2-one?
The InChIKey is VXNQLSQSCGRBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O/c1-6-12(3,4)10(16)7-9-11(13)8(2)14-15(9)5/h6-7H2,1-5H3.
What are the key properties of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylpentan-2-one?
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylpentan-2-one has a molecular weight of 287.20 g/mol, XLogP of 3.04, 4 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)-3,3-dimethylpentan-2-one is sourced from PubChem (CID 114982267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).