N'-methyl-N-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide

C15H23N5O — CID 119145070

IUPACN'-methyl-N-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCCn1cccn1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C15H23N5O/c1-16-15(17-6-8-20-7-2-5-18-20)19-9-11-12(10-19)14-4-3-13(11)21-14/h2,5,7,11-14H,3-4,6,8-10H2,1H3,(H,16,17)
InChIKeyTUZJGNSXCVDSNW-UHFFFAOYSA-N
MW289.38 g/mol
LogP0.57
Rot. Bonds3

About N'-methyl-N-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide

N'-methyl-N-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (PubChem CID 119145070) has the molecular formula C15H23N5O and a molecular weight of 289.38 g/mol. Its IUPAC name is N'-methyl-N-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
PubChem CID119145070
Molecular FormulaC15H23N5O
Molecular Weight289.38 g/mol
Exact Mass289.19
IUPAC NameN'-methyl-N-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCCn1cccn1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C15H23N5O/c1-16-15(17-6-8-20-7-2-5-18-20)19-9-11-12(10-19)14-4-3-13(11)21-14/h2,5,7,11-14H,3-4,6,8-10H2,1H3,(H,16,17)
InChIKeyTUZJGNSXCVDSNW-UHFFFAOYSA-N
XLogP0.57
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-methyl-N-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide 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'-methyl-N-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboximidamide
CID 110934489
N'-methyl-N-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110934488
N-[2-(azepan-1-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144084
N'-methyl-3-(2-methylpropyl)-N-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboximidamide
CID 111734751
2-ethyl-N'-methyl-N-(2-pyrazol-1-ylethyl)thiomorpholine-4-carboximidamide
CID 109485606
N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144065
N',3-dimethyl-N-(3-pyrazol-1-ylpropyl)piperidine-1-carboximidamide
CID 111143810
N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144299
N'-methyl-4-phenyl-N-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide
CID 110962115
N-[2-(3,5-dichlorophenyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144293
N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]pyrazine-2-carboxamide
CID 119144966
N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144824

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The IUPAC name of N'-methyl-N-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (CID 119145070) is N'-methyl-N-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.
What is the SMILES notation for N'-methyl-N-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The canonical SMILES for N'-methyl-N-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is C/N=C(\NCCn1cccn1)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of N'-methyl-N-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The InChIKey is TUZJGNSXCVDSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O/c1-16-15(17-6-8-20-7-2-5-18-20)19-9-11-12(10-19)14-4-3-13(11)21-14/h2,5,7,11-14H,3-4,6,8-10H2,1H3,(H,16,17).
What are the key properties of N'-methyl-N-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
N'-methyl-N-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide has a molecular weight of 289.38 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is sourced from PubChem (CID 119145070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).