1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine

C22H26FN5O — CID 111678084

IUPAC1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCc1cnn(Cc2ccccc2)c1)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C22H26FN5O/c1-17(29-21-10-8-20(23)9-11-21)12-25-22(24-2)26-13-19-14-27-28(16-19)15-18-6-4-3-5-7-18/h3-11,14,16-17H,12-13,15H2,1-2H3,(H2,24,25,26)
InChIKeyKLLCLNAWFLTKGV-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.20
Rot. Bonds8

About 1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine

1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine (PubChem CID 111678084) has the molecular formula C22H26FN5O and a molecular weight of 395.48 g/mol. Its IUPAC name is 1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
PubChem CID111678084
Molecular FormulaC22H26FN5O
Molecular Weight395.48 g/mol
Exact Mass395.21
IUPAC Name1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCc1cnn(Cc2ccccc2)c1)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C22H26FN5O/c1-17(29-21-10-8-20(23)9-11-21)12-25-22(24-2)26-13-19-14-27-28(16-19)15-18-6-4-3-5-7-18/h3-11,14,16-17H,12-13,15H2,1-2H3,(H2,24,25,26)
InChIKeyKLLCLNAWFLTKGV-UHFFFAOYSA-N
XLogP3.20
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-propan-2-ylguanidine;hydroiodide
CID 111127321
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 75468254
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111677695
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971889
1-[(1-benzylpyrazol-4-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895497
1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111394873
1-(1-benzylpiperidin-4-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111495440
1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111410009
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277463
1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111492793
1-[(1-benzylpyrazol-4-yl)methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111889686
1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111292004

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine (CID 111678084) is 1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine is C/N=C(\NCc1cnn(Cc2ccccc2)c1)NCC(C)Oc1ccc(F)cc1.
What is the InChIKey of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
The InChIKey is KLLCLNAWFLTKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O/c1-17(29-21-10-8-20(23)9-11-21)12-25-22(24-2)26-13-19-14-27-28(16-19)15-18-6-4-3-5-7-18/h3-11,14,16-17H,12-13,15H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine has a molecular weight of 395.48 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111678084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).