1-(4-bromo-1-methylpyrazol-5-yl)-3-methylbutan-1-one

C9H13BrN2O — CID 114639107

IUPAC1-(4-bromo-1-methylpyrazol-5-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1c(Br)cnn1C
InChIInChI=1S/C9H13BrN2O/c1-6(2)4-8(13)9-7(10)5-11-12(9)3/h5-6H,4H2,1-3H3
InChIKeyQWTQRICBNHDZIK-UHFFFAOYSA-N
MW245.12 g/mol
LogP2.41
Rot. Bonds3

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

1-(4-bromo-1-methylpyrazol-5-yl)-3-methylbutan-1-one (PubChem CID 114639107) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 1-(4-bromo-1-methylpyrazol-5-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(4-bromo-1-methylpyrazol-5-yl)-3-methylbutan-1-one
PubChem CID114639107
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name1-(4-bromo-1-methylpyrazol-5-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1c(Br)cnn1C
InChIInChI=1S/C9H13BrN2O/c1-6(2)4-8(13)9-7(10)5-11-12(9)3/h5-6H,4H2,1-3H3
InChIKeyQWTQRICBNHDZIK-UHFFFAOYSA-N
XLogP2.41
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-1-methylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one
CID 115814932
1-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentan-1-one
CID 114639523
1-(4-bromo-1-methylpyrazol-5-yl)-4-methoxy-3-methylbutan-1-one
CID 105135356
1-(4-bromo-1-methylpyrazol-5-yl)-3,3-dimethylbutan-1-one
CID 114640173
2-amino-1-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentan-1-one
CID 114668356
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-phenylethanone
CID 114638939
1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-bromophenyl)ethanone
CID 114639897
1-(4-bromo-1-methylpyrazol-5-yl)-2-(methylamino)propan-1-one
CID 114668964
1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103147319
1-(4-bromo-1-methylpyrazol-5-yl)-2,2-diethoxyethanone
CID 114641403

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-3-methylbutan-1-one?
The IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-3-methylbutan-1-one (CID 114639107) is 1-(4-bromo-1-methylpyrazol-5-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(4-bromo-1-methylpyrazol-5-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(4-bromo-1-methylpyrazol-5-yl)-3-methylbutan-1-one is CC(C)CC(=O)c1c(Br)cnn1C.
What is the InChIKey of 1-(4-bromo-1-methylpyrazol-5-yl)-3-methylbutan-1-one?
The InChIKey is QWTQRICBNHDZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O/c1-6(2)4-8(13)9-7(10)5-11-12(9)3/h5-6H,4H2,1-3H3.
What are the key properties of 1-(4-bromo-1-methylpyrazol-5-yl)-3-methylbutan-1-one?
1-(4-bromo-1-methylpyrazol-5-yl)-3-methylbutan-1-one has a molecular weight of 245.12 g/mol, XLogP of 2.41, 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-methylbutan-1-one is sourced from PubChem (CID 114639107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).