2-methyl-1-pentyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine

C17H25N5 — CID 111129535

IUPAC2-methyl-1-pentyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
SMILESCCCCCN/C(=N\C)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H25N5/c1-3-4-8-11-19-17(18-2)20-12-15-13-21-22(14-15)16-9-6-5-7-10-16/h5-7,9-10,13-14H,3-4,8,11-12H2,1-2H3,(H2,18,19,20)
InChIKeyFOHJVTRKHWFQRP-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.73
Rot. Bonds7

About 2-methyl-1-pentyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine

2-methyl-1-pentyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine (PubChem CID 111129535) has the molecular formula C17H25N5 and a molecular weight of 299.42 g/mol. Its IUPAC name is 2-methyl-1-pentyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-pentyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
PubChem CID111129535
Molecular FormulaC17H25N5
Molecular Weight299.42 g/mol
Exact Mass299.21
IUPAC Name2-methyl-1-pentyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
SMILESCCCCCN/C(=N\C)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H25N5/c1-3-4-8-11-19-17(18-2)20-12-15-13-21-22(14-15)16-9-6-5-7-10-16/h5-7,9-10,13-14H,3-4,8,11-12H2,1-2H3,(H2,18,19,20)
InChIKeyFOHJVTRKHWFQRP-UHFFFAOYSA-N
XLogP2.73
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-hexyl-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111161492
1-butyl-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111151025
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111227893
2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111135340
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111404452
1-(2-ethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111891221
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111402881
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111131664
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111230357
1-(2-ethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111891220
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111125787
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111351804

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-pentyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-pentyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine (CID 111129535) is 2-methyl-1-pentyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-pentyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-pentyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine is CCCCCN/C(=N\C)NCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-methyl-1-pentyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The InChIKey is FOHJVTRKHWFQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5/c1-3-4-8-11-19-17(18-2)20-12-15-13-21-22(14-15)16-9-6-5-7-10-16/h5-7,9-10,13-14H,3-4,8,11-12H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-pentyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
2-methyl-1-pentyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine has a molecular weight of 299.42 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-pentyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111129535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).