2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine

C20H20F3N5 — CID 111268197

IUPAC2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(C(F)(F)F)c1)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C20H20F3N5/c1-24-19(25-11-15-6-5-7-17(10-15)20(21,22)23)26-12-16-13-27-28(14-16)18-8-3-2-4-9-18/h2-10,13-14H,11-12H2,1H3,(H2,24,25,26)
InChIKeyIOEIXEFDZWVYLH-UHFFFAOYSA-N
MW387.41 g/mol
LogP3.76
Rot. Bonds5

About 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine

2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111268197) has the molecular formula C20H20F3N5 and a molecular weight of 387.41 g/mol. Its IUPAC name is 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111268197
Molecular FormulaC20H20F3N5
Molecular Weight387.41 g/mol
Exact Mass387.17
IUPAC Name2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(C(F)(F)F)c1)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C20H20F3N5/c1-24-19(25-11-15-6-5-7-17(10-15)20(21,22)23)26-12-16-13-27-28(14-16)18-8-3-2-4-9-18/h2-10,13-14H,11-12H2,1H3,(H2,24,25,26)
InChIKeyIOEIXEFDZWVYLH-UHFFFAOYSA-N
XLogP3.76
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.76
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 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]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-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110953874
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111251127
2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111135340
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111227893
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871682
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111131664
2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111135015
2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268500
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111125787
2-methyl-1-pentyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111129535
1-butyl-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111151025
1-(2-ethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111891221

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 111268197) is 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(/NCc1cccc(C(F)(F)F)c1)NCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is IOEIXEFDZWVYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5/c1-24-19(25-11-15-6-5-7-17(10-15)20(21,22)23)26-12-16-13-27-28(14-16)18-8-3-2-4-9-18/h2-10,13-14H,11-12H2,1H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 387.41 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111268197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).