2-(bromomethyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]azepane

C13H22BrN3 — CID 116638368

IUPAC2-(bromomethyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]azepane
SMILESCc1cc(CN2CCCCCC2CBr)n(C)n1
InChIInChI=1S/C13H22BrN3/c1-11-8-13(16(2)15-11)10-17-7-5-3-4-6-12(17)9-14/h8,12H,3-7,9-10H2,1-2H3
InChIKeyBLGCTPURQSXQCS-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.87
Rot. Bonds3

About 2-(bromomethyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]azepane

2-(bromomethyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]azepane (PubChem CID 116638368) has the molecular formula C13H22BrN3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 2-(bromomethyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]azepane.

Molecular Properties

Compound Name2-(bromomethyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]azepane
PubChem CID116638368
Molecular FormulaC13H22BrN3
Molecular Weight300.24 g/mol
Exact Mass299.10
IUPAC Name2-(bromomethyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]azepane
SMILESCc1cc(CN2CCCCCC2CBr)n(C)n1
InChIInChI=1S/C13H22BrN3/c1-11-8-13(16(2)15-11)10-17-7-5-3-4-6-12(17)9-14/h8,12H,3-7,9-10H2,1-2H3
InChIKeyBLGCTPURQSXQCS-UHFFFAOYSA-N
XLogP2.87
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.87
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

5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole
CID 80690501
2-(bromomethyl)-1-[(1,3-diethylpyrazol-5-yl)methyl]azepane
CID 116638458
2-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]azepane
CID 116638341
ethyl 1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidine-2-carboxylate
CID 115539286
5-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-1,3-dimethylpyrazole
CID 114800374
3-bromo-1-[(2,5-dimethylpyrazol-3-yl)methyl]piperidine
CID 80679515
(2R)-1-benzyl-2-(bromomethyl)piperidine;hydrochloride
CID 67264853
5-[(3-bromopyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole
CID 80676862
2-(bromomethyl)-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
CID 80674648
N-[[4-[(2,5-dimethylpyrazol-3-yl)methyl]morpholin-3-yl]methyl]propan-2-amine
CID 83100020
2-(bromomethyl)-1-[(4-bromophenyl)methyl]azepane
CID 116638469
2-(bromomethyl)-1-[(2,4,6-trimethylphenyl)methyl]pyrrolidine
CID 80677057

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]azepane?
The IUPAC name of 2-(bromomethyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]azepane (CID 116638368) is 2-(bromomethyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]azepane.
What is the SMILES notation for 2-(bromomethyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]azepane?
The canonical SMILES for 2-(bromomethyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]azepane is Cc1cc(CN2CCCCCC2CBr)n(C)n1.
What is the InChIKey of 2-(bromomethyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]azepane?
The InChIKey is BLGCTPURQSXQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3/c1-11-8-13(16(2)15-11)10-17-7-5-3-4-6-12(17)9-14/h8,12H,3-7,9-10H2,1-2H3.
What are the key properties of 2-(bromomethyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]azepane?
2-(bromomethyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]azepane has a molecular weight of 300.24 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]azepane is sourced from PubChem (CID 116638368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).