1-(4-bromo-1-methylpyrazol-5-yl)decan-1-one

C14H23BrN2O — CID 115814816

IUPAC1-(4-bromo-1-methylpyrazol-5-yl)decan-1-one
SMILESCCCCCCCCCC(=O)c1c(Br)cnn1C
InChIInChI=1S/C14H23BrN2O/c1-3-4-5-6-7-8-9-10-13(18)14-12(15)11-16-17(14)2/h11H,3-10H2,1-2H3
InChIKeyIKMBCUQLICKDLV-UHFFFAOYSA-N
MW315.25 g/mol
LogP4.51
Rot. Bonds9

About 1-(4-bromo-1-methylpyrazol-5-yl)decan-1-one

1-(4-bromo-1-methylpyrazol-5-yl)decan-1-one (PubChem CID 115814816) has the molecular formula C14H23BrN2O and a molecular weight of 315.25 g/mol. Its IUPAC name is 1-(4-bromo-1-methylpyrazol-5-yl)decan-1-one.

Molecular Properties

Compound Name1-(4-bromo-1-methylpyrazol-5-yl)decan-1-one
PubChem CID115814816
Molecular FormulaC14H23BrN2O
Molecular Weight315.25 g/mol
Exact Mass314.10
IUPAC Name1-(4-bromo-1-methylpyrazol-5-yl)decan-1-one
SMILESCCCCCCCCCC(=O)c1c(Br)cnn1C
InChIInChI=1S/C14H23BrN2O/c1-3-4-5-6-7-8-9-10-13(18)14-12(15)11-16-17(14)2/h11H,3-10H2,1-2H3
InChIKeyIKMBCUQLICKDLV-UHFFFAOYSA-N
XLogP4.51
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentan-1-one
CID 114639523
1-(4-bromo-1-methylpyrazol-5-yl)-3,3-dimethylbutan-1-one
CID 114640173
6-amino-1-(4-bromo-1-methylpyrazol-5-yl)-4,4-dimethylhexan-1-one
CID 114669436
2-amino-1-(4-bromo-1-methylpyrazol-5-yl)hexan-1-one
CID 114668548
1-(4-chloro-1-propylpyrazol-5-yl)octan-1-one
CID 115805677
1-(4-bromo-1-methylpyrazol-5-yl)-3-phenoxypropan-1-one
CID 114638769
1-(4-bromo-1-methylpyrazol-5-yl)-2-phenylethanone
CID 114638939
1-(2-methylpyrazol-3-yl)dodecan-1-one
CID 114972635
1-(3-methyltriazol-4-yl)dodecan-1-one
CID 115806821
1-(4-methoxy-1-propylpyrazol-5-yl)decan-1-one
CID 115810940
1-(4-bromo-1-methylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one
CID 115814932
7-amino-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]heptan-1-one
CID 114668255

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)decan-1-one?
The IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)decan-1-one (CID 115814816) is 1-(4-bromo-1-methylpyrazol-5-yl)decan-1-one.
What is the SMILES notation for 1-(4-bromo-1-methylpyrazol-5-yl)decan-1-one?
The canonical SMILES for 1-(4-bromo-1-methylpyrazol-5-yl)decan-1-one is CCCCCCCCCC(=O)c1c(Br)cnn1C.
What is the InChIKey of 1-(4-bromo-1-methylpyrazol-5-yl)decan-1-one?
The InChIKey is IKMBCUQLICKDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O/c1-3-4-5-6-7-8-9-10-13(18)14-12(15)11-16-17(14)2/h11H,3-10H2,1-2H3.
What are the key properties of 1-(4-bromo-1-methylpyrazol-5-yl)decan-1-one?
1-(4-bromo-1-methylpyrazol-5-yl)decan-1-one has a molecular weight of 315.25 g/mol, XLogP of 4.51, 9 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)decan-1-one is sourced from PubChem (CID 115814816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).