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

C20H28IN5 — CID 109444164

IUPACN'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cnn(-c2ccccc2)c1)N1CC2CCCCC2C1.I
InChIInChI=1S/C20H27N5.HI/c1-21-20(24-14-17-7-5-6-8-18(17)15-24)22-11-16-12-23-25(13-16)19-9-3-2-4-10-19;/h2-4,9-10,12-13,17-18H,5-8,11,14-15H2,1H3,(H,21,22);1H
InChIKeyVZZCQJOGAMCSRB-UHFFFAOYSA-N
MW465.38 g/mol
LogP3.69
Rot. Bonds3

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

N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109444164) has the molecular formula C20H28IN5 and a molecular weight of 465.38 g/mol. Its IUPAC name is N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109444164
Molecular FormulaC20H28IN5
Molecular Weight465.38 g/mol
Exact Mass465.14
IUPAC NameN'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cnn(-c2ccccc2)c1)N1CC2CCCCC2C1.I
InChIInChI=1S/C20H27N5.HI/c1-21-20(24-14-17-7-5-6-8-18(17)15-24)22-11-16-12-23-25(13-16)19-9-3-2-4-10-19;/h2-4,9-10,12-13,17-18H,5-8,11,14-15H2,1H3,(H,21,22);1H
InChIKeyVZZCQJOGAMCSRB-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

4-ethoxy-N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959758
N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442076
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
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909052
N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377061
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111125787
N'-methyl-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442138
N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443548
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111577568
2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111135340
N'-methyl-4-phenyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110962058
4-acetyl-N-[(1-phenylpyrazol-4-yl)methyl]piperazine-1-carboxamide
CID 51084104

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109444164) is N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is C/N=C(\NCc1cnn(-c2ccccc2)c1)N1CC2CCCCC2C1.I.
What is the InChIKey of N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is VZZCQJOGAMCSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5.HI/c1-21-20(24-14-17-7-5-6-8-18(17)15-24)22-11-16-12-23-25(13-16)19-9-3-2-4-10-19;/h2-4,9-10,12-13,17-18H,5-8,11,14-15H2,1H3,(H,21,22);1H.
What are the key properties of N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N'-methyl-N-[(1-phenylpyrazol-4-yl)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-[(1-phenylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109444164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).