N'-(2-methyl-3-pyrazol-1-ylpropyl)azepane-1-carboximidamide;hydroiodide

C14H26IN5 — CID 86779281

IUPACN'-(2-methyl-3-pyrazol-1-ylpropyl)azepane-1-carboximidamide;hydroiodide
SMILESCC(C/N=C(\N)N1CCCCCC1)Cn1cccn1.I
InChIInChI=1S/C14H25N5.HI/c1-13(12-19-10-6-7-17-19)11-16-14(15)18-8-4-2-3-5-9-18;/h6-7,10,13H,2-5,8-9,11-12H2,1H3,(H2,15,16);1H
InChIKeyNRJZQVRSRAWBGX-UHFFFAOYSA-N
MW391.30 g/mol
LogP2.33
Rot. Bonds4

About N'-(2-methyl-3-pyrazol-1-ylpropyl)azepane-1-carboximidamide;hydroiodide

N'-(2-methyl-3-pyrazol-1-ylpropyl)azepane-1-carboximidamide;hydroiodide (PubChem CID 86779281) has the molecular formula C14H26IN5 and a molecular weight of 391.30 g/mol. Its IUPAC name is N'-(2-methyl-3-pyrazol-1-ylpropyl)azepane-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-(2-methyl-3-pyrazol-1-ylpropyl)azepane-1-carboximidamide;hydroiodide
PubChem CID86779281
Molecular FormulaC14H26IN5
Molecular Weight391.30 g/mol
Exact Mass391.12
IUPAC NameN'-(2-methyl-3-pyrazol-1-ylpropyl)azepane-1-carboximidamide;hydroiodide
SMILESCC(C/N=C(\N)N1CCCCCC1)Cn1cccn1.I
InChIInChI=1S/C14H25N5.HI/c1-13(12-19-10-6-7-17-19)11-16-14(15)18-8-4-2-3-5-9-18;/h6-7,10,13H,2-5,8-9,11-12H2,1H3,(H2,15,16);1H
InChIKeyNRJZQVRSRAWBGX-UHFFFAOYSA-N
XLogP2.33
TPSA59.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 52.33
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

N'-(2-methyl-3-pyrazol-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111070597
1,1,3,3-tetramethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111070558
1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-propan-2-ylguanidine;hydroiodide
CID 111126008
N'-(2-methyl-3-piperidin-1-ylpropyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 75534648
1-(4-methylphenyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111070545
N'-(2,2-diphenylethyl)piperidine-1-carboximidamide;hydroiodide
CID 111031155
1-(3-ethylphenyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111070553
2-(2-methyl-3-pyrazol-1-ylpropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111070583
N-[2-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927691
ethyl 4-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327959
1-ethyl-3-(3-methylbutyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110979182
3-methyl-N'-(2-pyrazol-1-ylethyl)piperidine-1-carboximidamide;hydroiodide
CID 111074838

Frequently Asked Questions

What is the IUPAC name of N'-(2-methyl-3-pyrazol-1-ylpropyl)azepane-1-carboximidamide;hydroiodide?
The IUPAC name of N'-(2-methyl-3-pyrazol-1-ylpropyl)azepane-1-carboximidamide;hydroiodide (CID 86779281) is N'-(2-methyl-3-pyrazol-1-ylpropyl)azepane-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-(2-methyl-3-pyrazol-1-ylpropyl)azepane-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-(2-methyl-3-pyrazol-1-ylpropyl)azepane-1-carboximidamide;hydroiodide is CC(C/N=C(\N)N1CCCCCC1)Cn1cccn1.I.
What is the InChIKey of N'-(2-methyl-3-pyrazol-1-ylpropyl)azepane-1-carboximidamide;hydroiodide?
The InChIKey is NRJZQVRSRAWBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5.HI/c1-13(12-19-10-6-7-17-19)11-16-14(15)18-8-4-2-3-5-9-18;/h6-7,10,13H,2-5,8-9,11-12H2,1H3,(H2,15,16);1H.
What are the key properties of N'-(2-methyl-3-pyrazol-1-ylpropyl)azepane-1-carboximidamide;hydroiodide?
N'-(2-methyl-3-pyrazol-1-ylpropyl)azepane-1-carboximidamide;hydroiodide has a molecular weight of 391.30 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methyl-3-pyrazol-1-ylpropyl)azepane-1-carboximidamide;hydroiodide is sourced from PubChem (CID 86779281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).