1-(4-bromo-1-methylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one

C12H19BrN2O — CID 115814932

IUPAC1-(4-bromo-1-methylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one
SMILESCC(CC(=O)c1c(Br)cnn1C)C(C)(C)C
InChIInChI=1S/C12H19BrN2O/c1-8(12(2,3)4)6-10(16)11-9(13)7-14-15(11)5/h7-8H,6H2,1-5H3
InChIKeyILXNYOMHQAXMBM-UHFFFAOYSA-N
MW287.20 g/mol
LogP3.44
Rot. Bonds3

About 1-(4-bromo-1-methylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one

1-(4-bromo-1-methylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one (PubChem CID 115814932) has the molecular formula C12H19BrN2O and a molecular weight of 287.20 g/mol. Its IUPAC name is 1-(4-bromo-1-methylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one.

Molecular Properties

Compound Name1-(4-bromo-1-methylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one
PubChem CID115814932
Molecular FormulaC12H19BrN2O
Molecular Weight287.20 g/mol
Exact Mass286.07
IUPAC Name1-(4-bromo-1-methylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one
SMILESCC(CC(=O)c1c(Br)cnn1C)C(C)(C)C
InChIInChI=1S/C12H19BrN2O/c1-8(12(2,3)4)6-10(16)11-9(13)7-14-15(11)5/h7-8H,6H2,1-5H3
InChIKeyILXNYOMHQAXMBM-UHFFFAOYSA-N
XLogP3.44
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-1-methylpyrazol-5-yl)-3-methylbutan-1-one
CID 114639107
1-(4-bromo-1-methylpyrazol-5-yl)-3,3-dimethylbutan-1-one
CID 114640173
1-(4-bromo-1-methylpyrazol-5-yl)-4-methoxy-3-methylbutan-1-one
CID 105135356
1-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentan-1-one
CID 114639523
6-amino-1-(4-bromo-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one
CID 114669436
3,4,4-trimethyl-1-(2-methylpyrazol-3-yl)pentan-1-one
CID 114972598
1-(4-bromo-1-methylpyrazol-5-yl)decan-1-one
CID 115814816
4-bromo-1-methyl-N-propan-2-ylpyrazole-5-carboxamide
CID 19475064
1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-bromophenyl)ethanone
CID 114639897
1-(4-bromo-1-methylpyrazol-5-yl)-2-phenylethanone
CID 114638939
1-(4-chloro-1-ethylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one
CID 115803878
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,5,5-trimethylhexan-1-one
CID 115805963

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one?
The IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one (CID 115814932) is 1-(4-bromo-1-methylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one.
What is the SMILES notation for 1-(4-bromo-1-methylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one?
The canonical SMILES for 1-(4-bromo-1-methylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one is CC(CC(=O)c1c(Br)cnn1C)C(C)(C)C.
What is the InChIKey of 1-(4-bromo-1-methylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one?
The InChIKey is ILXNYOMHQAXMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O/c1-8(12(2,3)4)6-10(16)11-9(13)7-14-15(11)5/h7-8H,6H2,1-5H3.
What are the key properties of 1-(4-bromo-1-methylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one?
1-(4-bromo-1-methylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one has a molecular weight of 287.20 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-methylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one is sourced from PubChem (CID 115814932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).