N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

C20H28IN5 — CID 109442076

IUPACN'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(-n2cccn2)cc1)N1CC2CCCCC2C1.I
InChIInChI=1S/C20H27N5.HI/c1-21-20(24-14-17-5-2-3-6-18(17)15-24)22-13-16-7-9-19(10-8-16)25-12-4-11-23-25;/h4,7-12,17-18H,2-3,5-6,13-15H2,1H3,(H,21,22);1H
InChIKeyXOFFLOHLEPIYAS-UHFFFAOYSA-N
MW465.38 g/mol
LogP3.69
Rot. Bonds3

About N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109442076) has the molecular formula C20H28IN5 and a molecular weight of 465.38 g/mol. Its IUPAC name is N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109442076
Molecular FormulaC20H28IN5
Molecular Weight465.38 g/mol
Exact Mass465.14
IUPAC NameN'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(-n2cccn2)cc1)N1CC2CCCCC2C1.I
InChIInChI=1S/C20H27N5.HI/c1-21-20(24-14-17-5-2-3-6-18(17)15-24)22-13-16-7-9-19(10-8-16)25-12-4-11-23-25;/h4,7-12,17-18H,2-3,5-6,13-15H2,1H3,(H,21,22);1H
InChIKeyXOFFLOHLEPIYAS-UHFFFAOYSA-N
XLogP3.69
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 53.69
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'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444164
ethyl 1-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993732
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442932
N',3,3-trimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111738045
N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443548
3-(2-methoxyethoxymethyl)-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111745488
N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441682
N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441566
N-[(4-cyanophenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443327
ethyl 4-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162764
N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443346
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111918546

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109442076) is N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(-n2cccn2)cc1)N1CC2CCCCC2C1.I.
What is the InChIKey of N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is XOFFLOHLEPIYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5.HI/c1-21-20(24-14-17-5-2-3-6-18(17)15-24)22-13-16-7-9-19(10-8-16)25-12-4-11-23-25;/h4,7-12,17-18H,2-3,5-6,13-15H2,1H3,(H,21,22);1H.
What are the key properties of N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 465.38 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109442076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).