1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

C16H22FN5 — CID 111783617

IUPAC1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccccc1F)NCc1c(C)nn(C)c1C
InChIInChI=1S/C16H22FN5/c1-11-14(12(2)22(4)21-11)10-20-16(18-3)19-9-13-7-5-6-8-15(13)17/h5-8H,9-10H2,1-4H3,(H2,18,19,20)
InChIKeyVHEZRZVUOKPICE-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.04
Rot. Bonds4

About 1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111783617) has the molecular formula C16H22FN5 and a molecular weight of 303.38 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID111783617
Molecular FormulaC16H22FN5
Molecular Weight303.38 g/mol
Exact Mass303.19
IUPAC Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccccc1F)NCc1c(C)nn(C)c1C
InChIInChI=1S/C16H22FN5/c1-11-14(12(2)22(4)21-11)10-20-16(18-3)19-9-13-7-5-6-8-15(13)17/h5-8H,9-10H2,1-4H3,(H2,18,19,20)
InChIKeyVHEZRZVUOKPICE-UHFFFAOYSA-N
XLogP2.04
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.04
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'}

Analyze 1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111264656
2-methyl-1-[(2-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111785880
2-methyl-1-(naphthalen-1-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952835
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111362093
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950707
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953157
2-methyl-1-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111953114
1-[(2-ethylphenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111635774
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111901773
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111950904
2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953273
2-methyl-1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952452

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111783617) is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is C/N=C(/NCc1ccccc1F)NCc1c(C)nn(C)c1C.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is VHEZRZVUOKPICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5/c1-11-14(12(2)22(4)21-11)10-20-16(18-3)19-9-13-7-5-6-8-15(13)17/h5-8H,9-10H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 303.38 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111783617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).