1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine

C18H22N6O — CID 109432191

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1cnn(-c2ccccc2)c1)NCc1nc(C)c(C)o1
InChIInChI=1S/C18H22N6O/c1-13-14(2)25-17(23-13)11-21-18(19-3)20-9-15-10-22-24(12-15)16-7-5-4-6-8-16/h4-8,10,12H,9,11H2,1-3H3,(H2,19,20,21)
InChIKeyNNVSQIRZLJFDQM-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.34
Rot. Bonds5

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine (PubChem CID 109432191) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
PubChem CID109432191
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1cnn(-c2ccccc2)c1)NCc1nc(C)c(C)o1
InChIInChI=1S/C18H22N6O/c1-13-14(2)25-17(23-13)11-21-18(19-3)20-9-15-10-22-24(12-15)16-7-5-4-6-8-16/h4-8,10,12H,9,11H2,1-3H3,(H2,19,20,21)
InChIKeyNNVSQIRZLJFDQM-UHFFFAOYSA-N
XLogP2.34
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 109429887
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111227893
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111898501
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111131664
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111182855
2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111135340
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111125787
1-butyl-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111151025
2-methyl-1-pentyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111129535
1-(2-ethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111891221
1-(2-ethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111891220
1-hexyl-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111161492

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine (CID 109432191) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine is C/N=C(/NCc1cnn(-c2ccccc2)c1)NCc1nc(C)c(C)o1.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The InChIKey is NNVSQIRZLJFDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-13-14(2)25-17(23-13)11-21-18(19-3)20-9-15-10-22-24(12-15)16-7-5-4-6-8-16/h4-8,10,12H,9,11H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine has a molecular weight of 338.42 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109432191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).