2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine

C17H21N7O — CID 75512876

IUPAC2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESC/N=C(\NCc1noc(C)n1)NC(C)c1cccc(-n2cccn2)c1
InChIInChI=1S/C17H21N7O/c1-12(14-6-4-7-15(10-14)24-9-5-8-20-24)21-17(18-3)19-11-16-22-13(2)25-23-16/h4-10,12H,11H2,1-3H3,(H2,18,19,21)
InChIKeyCGPOAGIOMNPTOU-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.99
Rot. Bonds5

About 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine

2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine (PubChem CID 75512876) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine
PubChem CID75512876
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESC/N=C(\NCc1noc(C)n1)NC(C)c1cccc(-n2cccn2)c1
InChIInChI=1S/C17H21N7O/c1-12(14-6-4-7-15(10-14)24-9-5-8-20-24)21-17(18-3)19-11-16-22-13(2)25-23-16/h4-10,12H,11H2,1-3H3,(H2,18,19,21)
InChIKeyCGPOAGIOMNPTOU-UHFFFAOYSA-N
XLogP1.99
TPSA93.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine
CID 109407453
(1S)-N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(3-pyrazol-1-ylphenyl)ethanamine
CID 97334226
N-methyl-1-(3-pyrazol-1-ylphenyl)ethanamine
CID 16640542
N-[1-(3-pyrazol-1-ylphenyl)ethyl]acetamide
CID 175743985
1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 109407446
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(3-pyrazol-1-ylphenyl)ethanamine
CID 75442926
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 109396854
3-(4-methylpyrazol-1-yl)-N-[(1R)-1-(3-pyrazol-1-ylphenyl)ethyl]propanamide
CID 95906003
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111298070
(2R)-2-methylsulfanyl-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]propanamide
CID 95933671
N-[1-(3-pyrazol-1-ylphenyl)ethyl]propan-1-amine
CID 79170432
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 110042720

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine (CID 75512876) is 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine is C/N=C(\NCc1noc(C)n1)NC(C)c1cccc(-n2cccn2)c1.
What is the InChIKey of 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine?
The InChIKey is CGPOAGIOMNPTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O/c1-12(14-6-4-7-15(10-14)24-9-5-8-20-24)21-17(18-3)19-11-16-22-13(2)25-23-16/h4-10,12H,11H2,1-3H3,(H2,18,19,21).
What are the key properties of 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine?
2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine has a molecular weight of 339.40 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[1-(3-pyrazol-1-ylphenyl)ethyl]guanidine is sourced from PubChem (CID 75512876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).