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

C14H22BrN3O — CID 62128596

IUPAC1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1nn(C(C)C(=O)N2CCCCCC2)c(C)c1Br
InChIInChI=1S/C14H22BrN3O/c1-10-13(15)11(2)18(16-10)12(3)14(19)17-8-6-4-5-7-9-17/h12H,4-9H2,1-3H3
InChIKeyXRSIKKSLUUQKOS-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.23
Rot. Bonds2

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

1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-1-one (PubChem CID 62128596) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-1-one
PubChem CID62128596
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1nn(C(C)C(=O)N2CCCCCC2)c(C)c1Br
InChIInChI=1S/C14H22BrN3O/c1-10-13(15)11(2)18(16-10)12(3)14(19)17-8-6-4-5-7-9-17/h12H,4-9H2,1-3H3
InChIKeyXRSIKKSLUUQKOS-UHFFFAOYSA-N
XLogP3.23
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-1-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

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 62129589
(2R)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid
CID 7017609
2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid
CID 17024617
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19536569
(2S)-1-(azepan-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 51390470
1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-oxopyridazine-3-carboxylic acid
CID 114696033
(2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 35524476
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzamide
CID 86948756
2-(3-amino-1,2,4-triazol-1-yl)-1-(azepan-1-yl)propan-1-one
CID 54929712
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19536331
tert-butyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]-1,4-diazepane-1-carboxylate
CID 110281035
2-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-cyclopropylpyridazin-3-one
CID 122278751

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-1-one (CID 62128596) is 1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-1-one is Cc1nn(C(C)C(=O)N2CCCCCC2)c(C)c1Br.
What is the InChIKey of 1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-1-one?
The InChIKey is XRSIKKSLUUQKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-10-13(15)11(2)18(16-10)12(3)14(19)17-8-6-4-5-7-9-17/h12H,4-9H2,1-3H3.
What are the key properties of 1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-1-one?
1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-1-one has a molecular weight of 328.25 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 62128596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).