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

C18H24N8 — CID 111708345

IUPAC2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cnn(Cc2ccccc2)c1)NCc1ncnn1C
InChIInChI=1S/C18H24N8/c1-3-19-18(21-11-17-22-14-24-25(17)2)20-9-16-10-23-26(13-16)12-15-7-5-4-6-8-15/h4-8,10,13-14H,3,9,11-12H2,1-2H3,(H2,19,20,21)
InChIKeyJAJNOMVRQYIWAJ-UHFFFAOYSA-N
MW352.45 g/mol
LogP1.32
Rot. Bonds7

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

2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111708345) has the molecular formula C18H24N8 and a molecular weight of 352.45 g/mol. Its IUPAC name is 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111708345
Molecular FormulaC18H24N8
Molecular Weight352.45 g/mol
Exact Mass352.21
IUPAC Name2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cnn(Cc2ccccc2)c1)NCc1ncnn1C
InChIInChI=1S/C18H24N8/c1-3-19-18(21-11-17-22-14-24-25(17)2)20-9-16-10-23-26(13-16)12-15-7-5-4-6-8-15/h4-8,10,13-14H,3,9,11-12H2,1-2H3,(H2,19,20,21)
InChIKeyJAJNOMVRQYIWAJ-UHFFFAOYSA-N
XLogP1.32
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 51.32
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-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706465
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707159
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134174
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111849990
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111849989
1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111705879
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111250388
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707554
2-[(1-benzylpyrazol-4-yl)methyl]-1-cyclohexyl-3-ethylguanidine
CID 110958515
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111592231
1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708427
1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708269

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111708345) is 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1cnn(Cc2ccccc2)c1)NCc1ncnn1C.
What is the InChIKey of 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is JAJNOMVRQYIWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8/c1-3-19-18(21-11-17-22-14-24-25(17)2)20-9-16-10-23-26(13-16)12-15-7-5-4-6-8-15/h4-8,10,13-14H,3,9,11-12H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 352.45 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111708345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).