N'-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-1-carboximidamide;hydroiodide

C13H24IN5 — CID 120913439

IUPACN'-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-1-carboximidamide;hydroiodide
SMILESCc1cc(C/N=C(\N)N2CCCCCC2)n(C)n1.I
InChIInChI=1S/C13H23N5.HI/c1-11-9-12(17(2)16-11)10-15-13(14)18-7-5-3-4-6-8-18;/h9H,3-8,10H2,1-2H3,(H2,14,15);1H
InChIKeyVJMPBJOUBARUHU-UHFFFAOYSA-N
MW377.27 g/mol
LogP2.04
Rot. Bonds2

About N'-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-1-carboximidamide;hydroiodide

N'-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-1-carboximidamide;hydroiodide (PubChem CID 120913439) has the molecular formula C13H24IN5 and a molecular weight of 377.27 g/mol. Its IUPAC name is N'-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-1-carboximidamide;hydroiodide
PubChem CID120913439
Molecular FormulaC13H24IN5
Molecular Weight377.27 g/mol
Exact Mass377.11
IUPAC NameN'-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-1-carboximidamide;hydroiodide
SMILESCc1cc(C/N=C(\N)N2CCCCCC2)n(C)n1.I
InChIInChI=1S/C13H23N5.HI/c1-11-9-12(17(2)16-11)10-15-13(14)18-7-5-3-4-6-8-18;/h9H,3-8,10H2,1-2H3,(H2,14,15);1H
InChIKeyVJMPBJOUBARUHU-UHFFFAOYSA-N
XLogP2.04
TPSA59.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 52.04
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'}

Analyze N'-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-1-carboximidamide;hydroiodide 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

N'-[(2,5-dimethylpyrazol-3-yl)methyl]morpholine-4-carboximidamide
CID 120913510
N'-[(2,5-dimethylpyrazol-3-yl)methyl]cyclopropanecarboximidamide
CID 130892923
N'-[(2,5-dimethylpyrazol-3-yl)methyl]-N-phenylpiperidine-1-carboximidamide
CID 120913464
N'-[(2,6-dimethylpyrimidin-4-yl)methyl]azepane-1-carboximidamide;hydroiodide
CID 120913679
N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide
CID 111065308
N'-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 110061873
N'-[(4-methylphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111026011
2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 120913497
2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 120913487
N'-[(5-methylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111046068
N'-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111087751
N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111820191

Frequently Asked Questions

What is the IUPAC name of N'-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-1-carboximidamide;hydroiodide (CID 120913439) is N'-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-1-carboximidamide;hydroiodide is Cc1cc(C/N=C(\N)N2CCCCCC2)n(C)n1.I.
What is the InChIKey of N'-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-1-carboximidamide;hydroiodide?
The InChIKey is VJMPBJOUBARUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5.HI/c1-11-9-12(17(2)16-11)10-15-13(14)18-7-5-3-4-6-8-18;/h9H,3-8,10H2,1-2H3,(H2,14,15);1H.
What are the key properties of N'-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-1-carboximidamide;hydroiodide?
N'-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-1-carboximidamide;hydroiodide has a molecular weight of 377.27 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-1-carboximidamide;hydroiodide is sourced from PubChem (CID 120913439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).