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

C17H21N7O — CID 75512854

IUPAC1,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1noc(C)n1)N(C)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H21N7O/c1-13-21-16(22-25-13)10-19-17(18-2)23(3)11-14-9-20-24(12-14)15-7-5-4-6-8-15/h4-9,12H,10-11H2,1-3H3,(H,18,19)
InChIKeyDUTGPWKNOGHGOS-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.77
Rot. Bonds5

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

1,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine (PubChem CID 75512854) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is 1,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine
PubChem CID75512854
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name1,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1noc(C)n1)N(C)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H21N7O/c1-13-21-16(22-25-13)10-19-17(18-2)23(3)11-14-9-20-24(12-14)15-7-5-4-6-8-15/h4-9,12H,10-11H2,1-3H3,(H,18,19)
InChIKeyDUTGPWKNOGHGOS-UHFFFAOYSA-N
XLogP1.77
TPSA84.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.77
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine (CID 75512854) is 1,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine is C/N=C(\NCc1noc(C)n1)N(C)Cc1cnn(-c2ccccc2)c1.
What is the InChIKey of 1,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The InChIKey is DUTGPWKNOGHGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O/c1-13-21-16(22-25-13)10-19-17(18-2)23(3)11-14-9-20-24(12-14)15-7-5-4-6-8-15/h4-9,12H,10-11H2,1-3H3,(H,18,19).
What are the key properties of 1,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine?
1,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine has a molecular weight of 339.40 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 75512854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).