1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

C22H27FN6 — CID 111850906

IUPAC1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(N(C)C)c(F)c1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C22H27FN6/c1-24-22(25-14-17-9-10-21(28(2)3)20(23)13-17)26-15-18-7-4-5-8-19(18)16-29-12-6-11-27-29/h4-13H,14-16H2,1-3H3,(H2,24,25,26)
InChIKeyWICKEWSVFHYMIF-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.00
Rot. Bonds7

About 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111850906) has the molecular formula C22H27FN6 and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111850906
Molecular FormulaC22H27FN6
Molecular Weight394.50 g/mol
Exact Mass394.23
IUPAC Name1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(N(C)C)c(F)c1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C22H27FN6/c1-24-22(25-14-17-9-10-21(28(2)3)20(23)13-17)26-15-18-7-4-5-8-19(18)16-29-12-6-11-27-29/h4-13H,14-16H2,1-3H3,(H2,24,25,26)
InChIKeyWICKEWSVFHYMIF-UHFFFAOYSA-N
XLogP3.00
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.00
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-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850936
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111845991
2-methyl-1-[(3-methylphenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850782
1-ethyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851028
1-ethyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851027
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111183196
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111866005
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111250121
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851387
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850870
1-[(4-cyanophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851424
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245370

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111850906) is 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(N(C)C)c(F)c1)NCc1ccccc1Cn1cccn1.
What is the InChIKey of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is WICKEWSVFHYMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6/c1-24-22(25-14-17-9-10-21(28(2)3)20(23)13-17)26-15-18-7-4-5-8-19(18)16-29-12-6-11-27-29/h4-13H,14-16H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 394.50 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111850906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).