1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine

C17H23N9 — CID 111698957

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCc1nncn1CCN/C(=N\C)NCc1ccnc(-n2cccn2)c1
InChIInChI=1S/C17H23N9/c1-3-15-24-22-13-25(15)10-8-20-17(18-2)21-12-14-5-7-19-16(11-14)26-9-4-6-23-26/h4-7,9,11,13H,3,8,10,12H2,1-2H3,(H2,18,20,21)
InChIKeyRVLISJFIZMXCSV-UHFFFAOYSA-N
MW353.43 g/mol
LogP0.79
Rot. Bonds7

About 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111698957) has the molecular formula C17H23N9 and a molecular weight of 353.43 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
PubChem CID111698957
Molecular FormulaC17H23N9
Molecular Weight353.43 g/mol
Exact Mass353.21
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCc1nncn1CCN/C(=N\C)NCc1ccnc(-n2cccn2)c1
InChIInChI=1S/C17H23N9/c1-3-15-24-22-13-25(15)10-8-20-17(18-2)21-12-14-5-7-19-16(11-14)26-9-4-6-23-26/h4-7,9,11,13H,3,8,10,12H2,1-2H3,(H2,18,20,21)
InChIKeyRVLISJFIZMXCSV-UHFFFAOYSA-N
XLogP0.79
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine
CID 111698917
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111699944
1-[(3-cyanophenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111699839
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111512240
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[3-(3-methylphenyl)phenyl]methyl]guanidine;hydroiodide
CID 111701684
2-methyl-1-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951480
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111513257
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[3-(phenoxymethyl)phenyl]methyl]guanidine
CID 111699331
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494235
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111701443
2-methyl-1-(3-phenoxypropyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111418789
1-[(4-bromo-3-fluorophenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111700074

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine (CID 111698957) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine is CCc1nncn1CCN/C(=N\C)NCc1ccnc(-n2cccn2)c1.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
The InChIKey is RVLISJFIZMXCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N9/c1-3-15-24-22-13-25(15)10-8-20-17(18-2)21-12-14-5-7-19-16(11-14)26-9-4-6-23-26/h4-7,9,11,13H,3,8,10,12H2,1-2H3,(H2,18,20,21).
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 353.43 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111698957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).