2-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-(2-pyridin-2-ylethyl)guanidine

C17H26N6 — CID 95761539

IUPAC2-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-(2-pyridin-2-ylethyl)guanidine
SMILESCc1cc(C)n(C[C@@H](C)C/N=C(\N)NCCc2ccccn2)n1
InChIInChI=1S/C17H26N6/c1-13(12-23-15(3)10-14(2)22-23)11-21-17(18)20-9-7-16-6-4-5-8-19-16/h4-6,8,10,13H,7,9,11-12H2,1-3H3,(H3,18,20,21)/t13-/m0/s1
InChIKeyJBXFZRGUIRQRCK-ZDUSSCGKSA-N
MW314.44 g/mol
LogP1.68
Rot. Bonds7

About 2-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-(2-pyridin-2-ylethyl)guanidine

2-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-(2-pyridin-2-ylethyl)guanidine (PubChem CID 95761539) has the molecular formula C17H26N6 and a molecular weight of 314.44 g/mol. Its IUPAC name is 2-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-(2-pyridin-2-ylethyl)guanidine
PubChem CID95761539
Molecular FormulaC17H26N6
Molecular Weight314.44 g/mol
Exact Mass314.22
IUPAC Name2-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-(2-pyridin-2-ylethyl)guanidine
SMILESCc1cc(C)n(C[C@@H](C)C/N=C(\N)NCCc2ccccn2)n1
InChIInChI=1S/C17H26N6/c1-13(12-23-15(3)10-14(2)22-23)11-21-17(18)20-9-7-16-6-4-5-8-19-16/h4-6,8,10,13H,7,9,11-12H2,1-3H3,(H3,18,20,21)/t13-/m0/s1
InChIKeyJBXFZRGUIRQRCK-ZDUSSCGKSA-N
XLogP1.68
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methyl-3-piperidin-1-ylpropyl)-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111074682
2-(2-hydroxypropyl)-1-(2-pyridin-2-ylethyl)guanidine
CID 111025296
2-(2-methylnonyl)-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111076559
2-(2-methyl-3-thiophen-2-ylpropyl)-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111673485
1-(2-pyridin-2-ylethyl)-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111816863
2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136042
1-(2-pyridin-2-ylethyl)-2-(2-thiophen-3-ylpropyl)guanidine
CID 111704436
2-[(2-methylphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111031430
3-(3,5-dimethylpyrazol-1-yl)-N-(2-pyridin-2-ylethyl)propan-1-amine
CID 115571467
tert-butyl N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate
CID 111808792
2-[2-[di(propan-2-yl)amino]ethyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111026298
2-(3-methylsulfanylpropyl)-1-(2-pyridin-2-ylethyl)guanidine
CID 111769363

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 2-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-(2-pyridin-2-ylethyl)guanidine (CID 95761539) is 2-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 2-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 2-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-(2-pyridin-2-ylethyl)guanidine is Cc1cc(C)n(C[C@@H](C)C/N=C(\N)NCCc2ccccn2)n1.
What is the InChIKey of 2-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is JBXFZRGUIRQRCK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26N6/c1-13(12-23-15(3)10-14(2)22-23)11-21-17(18)20-9-7-16-6-4-5-8-19-16/h4-6,8,10,13H,7,9,11-12H2,1-3H3,(H3,18,20,21)/t13-/m0/s1.
What are the key properties of 2-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-(2-pyridin-2-ylethyl)guanidine?
2-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 314.44 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 95761539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).