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

C15H24N6O2 — CID 109443487

IUPACN'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESC/N=C(\NCCn1cc([N+](=O)[O-])cn1)N1CC2CCCCC2C1
InChIInChI=1S/C15H24N6O2/c1-16-15(19-9-12-4-2-3-5-13(12)10-19)17-6-7-20-11-14(8-18-20)21(22)23/h8,11-13H,2-7,9-10H2,1H3,(H,16,17)
InChIKeyPYPYRXIZXAQCAG-UHFFFAOYSA-N
MW320.40 g/mol
LogP1.49
Rot. Bonds4

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

N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (PubChem CID 109443487) has the molecular formula C15H24N6O2 and a molecular weight of 320.40 g/mol. Its IUPAC name is N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
PubChem CID109443487
Molecular FormulaC15H24N6O2
Molecular Weight320.40 g/mol
Exact Mass320.20
IUPAC NameN'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESC/N=C(\NCCn1cc([N+](=O)[O-])cn1)N1CC2CCCCC2C1
InChIInChI=1S/C15H24N6O2/c1-16-15(19-9-12-4-2-3-5-13(12)10-19)17-6-7-20-11-14(8-18-20)21(22)23/h8,11-13H,2-7,9-10H2,1H3,(H,16,17)
InChIKeyPYPYRXIZXAQCAG-UHFFFAOYSA-N
XLogP1.49
TPSA88.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]thiomorpholine-4-carboximidamide
CID 109486746
2-ethyl-N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486745
N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441716
2-methyl-1-[2-(4-nitropyrazol-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474234
2,2-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]cyclopentan-1-amine
CID 75483001
(6R)-2,2,6-trimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]morpholine-4-carboxamide
CID 124588364
N'-methyl-N-[(2-nitrophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441612
N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443472
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one;hydrochloride
CID 119646157
2-(4-chloropyrazol-1-yl)-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide
CID 19281846
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444180
1-(2,6-dimethylmorpholin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one
CID 4769356

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The IUPAC name of N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (CID 109443487) is N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.
What is the SMILES notation for N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The canonical SMILES for N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is C/N=C(\NCCn1cc([N+](=O)[O-])cn1)N1CC2CCCCC2C1.
What is the InChIKey of N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The InChIKey is PYPYRXIZXAQCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O2/c1-16-15(19-9-12-4-2-3-5-13(12)10-19)17-6-7-20-11-14(8-18-20)21(22)23/h8,11-13H,2-7,9-10H2,1H3,(H,16,17).
What are the key properties of N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide has a molecular weight of 320.40 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is sourced from PubChem (CID 109443487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).