N'-[2-(4-bromopyrazol-1-yl)ethyl]azepane-1-carboximidamide;hydroiodide

C12H21BrIN5 — CID 120973640

IUPACN'-[2-(4-bromopyrazol-1-yl)ethyl]azepane-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CCn1cc(Br)cn1)N1CCCCCC1
InChIInChI=1S/C12H20BrN5.HI/c13-11-9-16-18(10-11)8-5-15-12(14)17-6-3-1-2-4-7-17;/h9-10H,1-8H2,(H2,14,15);1H
InChIKeyCIDWRLVEZLIOJM-UHFFFAOYSA-N
MW442.14 g/mol
LogP2.45
Rot. Bonds3

About N'-[2-(4-bromopyrazol-1-yl)ethyl]azepane-1-carboximidamide;hydroiodide

N'-[2-(4-bromopyrazol-1-yl)ethyl]azepane-1-carboximidamide;hydroiodide (PubChem CID 120973640) has the molecular formula C12H21BrIN5 and a molecular weight of 442.14 g/mol. Its IUPAC name is N'-[2-(4-bromopyrazol-1-yl)ethyl]azepane-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(4-bromopyrazol-1-yl)ethyl]azepane-1-carboximidamide;hydroiodide
PubChem CID120973640
Molecular FormulaC12H21BrIN5
Molecular Weight442.14 g/mol
Exact Mass441.00
IUPAC NameN'-[2-(4-bromopyrazol-1-yl)ethyl]azepane-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CCn1cc(Br)cn1)N1CCCCCC1
InChIInChI=1S/C12H20BrN5.HI/c13-11-9-16-18(10-11)8-5-15-12(14)17-6-3-1-2-4-7-17;/h9-10H,1-8H2,(H2,14,15);1H
InChIKeyCIDWRLVEZLIOJM-UHFFFAOYSA-N
XLogP2.45
TPSA59.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.14
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-bromopyrazol-1-yl)ethyl]-1-cyclopentylguanidine;hydroiodide
CID 120973646
1-amino-2-[2-(4-bromopyrazol-1-yl)ethyl]guanidine
CID 130563760
3-methyl-N'-[2-(4-methylpyrazol-1-yl)ethyl]piperidine-1-carboximidamide
CID 111806202
N'-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111034812
N'-[2-(4-bromophenoxy)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111089024
N'-[6-[[amino(piperidin-1-yl)methylidene]amino]hexyl]piperidine-1-carboximidamide;hydroiodide
CID 110062182
1-[(4-bromopyrazol-1-yl)methyl]piperidine
CID 130686682
N'-(3-pyrrolidin-1-ylpropyl)azepane-1-carboximidamide
CID 86779268
N-[3-[[amino(piperidin-1-yl)methylidene]amino]propyl]-4-bromobenzamide
CID 111094043
N'-[6-[[amino(azepan-1-yl)methylidene]amino]hexyl]azepane-1-carboximidamide
CID 110062207
(2S)-1-(azepan-1-yl)-3-(4-bromopyrazol-1-yl)-2-methylpropan-1-one
CID 35527714
2-(4-bromopyrazol-1-yl)-N-(cyclohexylmethyl)ethanamine
CID 62566245

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-bromopyrazol-1-yl)ethyl]azepane-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(4-bromopyrazol-1-yl)ethyl]azepane-1-carboximidamide;hydroiodide (CID 120973640) is N'-[2-(4-bromopyrazol-1-yl)ethyl]azepane-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(4-bromopyrazol-1-yl)ethyl]azepane-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(4-bromopyrazol-1-yl)ethyl]azepane-1-carboximidamide;hydroiodide is I.N/C(=N\CCn1cc(Br)cn1)N1CCCCCC1.
What is the InChIKey of N'-[2-(4-bromopyrazol-1-yl)ethyl]azepane-1-carboximidamide;hydroiodide?
The InChIKey is CIDWRLVEZLIOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN5.HI/c13-11-9-16-18(10-11)8-5-15-12(14)17-6-3-1-2-4-7-17;/h9-10H,1-8H2,(H2,14,15);1H.
What are the key properties of N'-[2-(4-bromopyrazol-1-yl)ethyl]azepane-1-carboximidamide;hydroiodide?
N'-[2-(4-bromopyrazol-1-yl)ethyl]azepane-1-carboximidamide;hydroiodide has a molecular weight of 442.14 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-bromopyrazol-1-yl)ethyl]azepane-1-carboximidamide;hydroiodide is sourced from PubChem (CID 120973640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).