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

C15H26BrN3 — CID 116638458

IUPAC2-(bromomethyl)-1-[(1,3-diethylpyrazol-5-yl)methyl]azepane
SMILESCCc1cc(CN2CCCCCC2CBr)n(CC)n1
InChIInChI=1S/C15H26BrN3/c1-3-13-10-15(19(4-2)17-13)12-18-9-7-5-6-8-14(18)11-16/h10,14H,3-9,11-12H2,1-2H3
InChIKeyLAXQTEKSQNHEJF-UHFFFAOYSA-N
MW328.30 g/mol
LogP3.60
Rot. Bonds5

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

2-(bromomethyl)-1-[(1,3-diethylpyrazol-5-yl)methyl]azepane (PubChem CID 116638458) has the molecular formula C15H26BrN3 and a molecular weight of 328.30 g/mol. Its IUPAC name is 2-(bromomethyl)-1-[(1,3-diethylpyrazol-5-yl)methyl]azepane.

Molecular Properties

Compound Name2-(bromomethyl)-1-[(1,3-diethylpyrazol-5-yl)methyl]azepane
PubChem CID116638458
Molecular FormulaC15H26BrN3
Molecular Weight328.30 g/mol
Exact Mass327.13
IUPAC Name2-(bromomethyl)-1-[(1,3-diethylpyrazol-5-yl)methyl]azepane
SMILESCCc1cc(CN2CCCCCC2CBr)n(CC)n1
InChIInChI=1S/C15H26BrN3/c1-3-13-10-15(19(4-2)17-13)12-18-9-7-5-6-8-14(18)11-16/h10,14H,3-9,11-12H2,1-2H3
InChIKeyLAXQTEKSQNHEJF-UHFFFAOYSA-N
XLogP3.60
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 53.60
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

2-(bromomethyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]azepane
CID 116638368
2-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]azepane
CID 116638341
1-[(1,3-diethylpyrazol-5-yl)methyl]-3,5-diethylpyrazole
CID 82699372
1-[4-[(1,3-diethylpyrazol-5-yl)methyl]morpholin-3-yl]-N-methylmethanamine
CID 83099735
(2R)-1-[(1,3-diethylpyrazol-5-yl)methyl]-2-methylpiperazine
CID 82755426
N-[(1,3-diethylpyrazol-5-yl)methyl]piperidin-1-amine
CID 83013960
(3S)-1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrolidin-3-ol
CID 79030658
3-[[2-(bromomethyl)azepan-1-yl]methyl]-1,2,5-thiadiazole
CID 130942581
(3R)-1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrolidin-3-ol
CID 66291557
2-(bromomethyl)-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
CID 80674648
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane
CID 104691386
2-cyclohexyl-1-(1,3-diethylpyrazol-5-yl)propan-2-ol
CID 114794994

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-[(1,3-diethylpyrazol-5-yl)methyl]azepane?
The IUPAC name of 2-(bromomethyl)-1-[(1,3-diethylpyrazol-5-yl)methyl]azepane (CID 116638458) is 2-(bromomethyl)-1-[(1,3-diethylpyrazol-5-yl)methyl]azepane.
What is the SMILES notation for 2-(bromomethyl)-1-[(1,3-diethylpyrazol-5-yl)methyl]azepane?
The canonical SMILES for 2-(bromomethyl)-1-[(1,3-diethylpyrazol-5-yl)methyl]azepane is CCc1cc(CN2CCCCCC2CBr)n(CC)n1.
What is the InChIKey of 2-(bromomethyl)-1-[(1,3-diethylpyrazol-5-yl)methyl]azepane?
The InChIKey is LAXQTEKSQNHEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrN3/c1-3-13-10-15(19(4-2)17-13)12-18-9-7-5-6-8-14(18)11-16/h10,14H,3-9,11-12H2,1-2H3.
What are the key properties of 2-(bromomethyl)-1-[(1,3-diethylpyrazol-5-yl)methyl]azepane?
2-(bromomethyl)-1-[(1,3-diethylpyrazol-5-yl)methyl]azepane has a molecular weight of 328.30 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-[(1,3-diethylpyrazol-5-yl)methyl]azepane is sourced from PubChem (CID 116638458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).