2-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]azepane

C12H20BrN3 — CID 116638341

IUPAC2-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]azepane
SMILESCn1ccc(CN2CCCCCC2CBr)n1
InChIInChI=1S/C12H20BrN3/c1-15-8-6-11(14-15)10-16-7-4-2-3-5-12(16)9-13/h6,8,12H,2-5,7,9-10H2,1H3
InChIKeyDLTROPVCHCRVCU-UHFFFAOYSA-N
MW286.22 g/mol
LogP2.56
Rot. Bonds3

About 2-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]azepane

2-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]azepane (PubChem CID 116638341) has the molecular formula C12H20BrN3 and a molecular weight of 286.22 g/mol. Its IUPAC name is 2-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]azepane.

Molecular Properties

Compound Name2-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]azepane
PubChem CID116638341
Molecular FormulaC12H20BrN3
Molecular Weight286.22 g/mol
Exact Mass285.08
IUPAC Name2-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]azepane
SMILESCn1ccc(CN2CCCCCC2CBr)n1
InChIInChI=1S/C12H20BrN3/c1-15-8-6-11(14-15)10-16-7-4-2-3-5-12(16)9-13/h6,8,12H,2-5,7,9-10H2,1H3
InChIKeyDLTROPVCHCRVCU-UHFFFAOYSA-N
XLogP2.56
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(1-methylpyrazol-3-yl)methyl]piperidin-2-yl]methyl]ethanamine
CID 82867061
2-(bromomethyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]azepane
CID 116638368
2-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-2-yl]cyclohexan-1-one
CID 82866936
2-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-2-yl]cyclopentan-1-one
CID 82866833
3-[[2-(bromomethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole
CID 130942581
1-[(1-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 82868830
2-(bromomethyl)-1-[(1,3-diethylpyrazol-5-yl)methyl]azepane
CID 116638458
2-(bromomethyl)-1-[(4-bromophenyl)methyl]azepane
CID 116638469
N-[1-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-2-yl]ethyl]propan-1-amine
CID 82865657
2-(chloromethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane
CID 116638656
(2R)-1-benzyl-2-(bromomethyl)piperidine;hydrochloride
CID 67264853
4-bromo-1-[(1-methylpyrazol-3-yl)methyl]piperidine
CID 82871323

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]azepane?
The IUPAC name of 2-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]azepane (CID 116638341) is 2-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]azepane.
What is the SMILES notation for 2-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]azepane?
The canonical SMILES for 2-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]azepane is Cn1ccc(CN2CCCCCC2CBr)n1.
What is the InChIKey of 2-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]azepane?
The InChIKey is DLTROPVCHCRVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3/c1-15-8-6-11(14-15)10-16-7-4-2-3-5-12(16)9-13/h6,8,12H,2-5,7,9-10H2,1H3.
What are the key properties of 2-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]azepane?
2-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]azepane has a molecular weight of 286.22 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]azepane is sourced from PubChem (CID 116638341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).