1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine

C17H24FN5 — CID 111846893

IUPAC1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCCc1cnn(C)c1
InChIInChI=1S/C17H24FN5/c1-4-19-17(20-8-7-15-11-22-23(3)12-15)21-10-14-6-5-13(2)16(18)9-14/h5-6,9,11-12H,4,7-8,10H2,1-3H3,(H2,19,20,21)
InChIKeyOYVIXZVQIWGFBY-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.17
Rot. Bonds6

About 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine

1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111846893) has the molecular formula C17H24FN5 and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
PubChem CID111846893
Molecular FormulaC17H24FN5
Molecular Weight317.41 g/mol
Exact Mass317.20
IUPAC Name1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCCc1cnn(C)c1
InChIInChI=1S/C17H24FN5/c1-4-19-17(20-8-7-15-11-22-23(3)12-15)21-10-14-6-5-13(2)16(18)9-14/h5-6,9,11-12H,4,7-8,10H2,1-3H3,(H2,19,20,21)
InChIKeyOYVIXZVQIWGFBY-UHFFFAOYSA-N
XLogP2.17
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111131475
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111197152
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111169915
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111132089
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111151762
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111228005
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111151761
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111846182
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111846809
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191443
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585749
1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111845717

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine (CID 111846893) is 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine is CCN/C(=N\Cc1ccc(C)c(F)c1)NCCc1cnn(C)c1.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is OYVIXZVQIWGFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN5/c1-4-19-17(20-8-7-15-11-22-23(3)12-15)21-10-14-6-5-13(2)16(18)9-14/h5-6,9,11-12H,4,7-8,10H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 317.41 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111846893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).