1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine

C18H26FN5 — CID 111846909

IUPAC1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCC(C)Cn1cccn1
InChIInChI=1S/C18H26FN5/c1-4-20-18(21-11-14(2)13-24-9-5-8-23-24)22-12-16-7-6-15(3)17(19)10-16/h5-10,14H,4,11-13H2,1-3H3,(H2,20,21,22)
InChIKeyAFOMTMIMXIVDSP-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.72
Rot. Bonds7

About 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine

1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111846909) has the molecular formula C18H26FN5 and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
PubChem CID111846909
Molecular FormulaC18H26FN5
Molecular Weight331.44 g/mol
Exact Mass331.22
IUPAC Name1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCC(C)Cn1cccn1
InChIInChI=1S/C18H26FN5/c1-4-20-18(21-11-14(2)13-24-9-5-8-23-24)22-12-16-7-6-15(3)17(19)10-16/h5-10,14H,4,11-13H2,1-3H3,(H2,20,21,22)
InChIKeyAFOMTMIMXIVDSP-UHFFFAOYSA-N
XLogP2.72
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.72
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-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111902221
1-ethyl-3-(2-methyl-3-pyrazol-1-ylpropyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111940109
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111846809
1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 110954610
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111878877
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111845296
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111151762
1-butan-2-yl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 110945837
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111997894
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903938
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111151761
1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111845656

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine (CID 111846909) is 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine is CCN/C(=N\Cc1ccc(C)c(F)c1)NCC(C)Cn1cccn1.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is AFOMTMIMXIVDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5/c1-4-20-18(21-11-14(2)13-24-9-5-8-23-24)22-12-16-7-6-15(3)17(19)10-16/h5-10,14H,4,11-13H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 331.44 g/mol, XLogP of 2.72, 7 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-methyl-3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111846909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).