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

C16H20F3N5 — CID 111769441

IUPAC2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCn1cc(C)cn1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H20F3N5/c1-12-9-23-24(11-12)8-7-21-15(20-2)22-10-13-3-5-14(6-4-13)16(17,18)19/h3-6,9,11H,7-8,10H2,1-2H3,(H2,20,21,22)
InChIKeyUAFXLMFWBYJXDQ-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.58
Rot. Bonds5

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

2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111769441) has the molecular formula C16H20F3N5 and a molecular weight of 339.37 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111769441
Molecular FormulaC16H20F3N5
Molecular Weight339.37 g/mol
Exact Mass339.17
IUPAC Name2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCn1cc(C)cn1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H20F3N5/c1-12-9-23-24(11-12)8-7-21-15(20-2)22-10-13-3-5-14(6-4-13)16(17,18)19/h3-6,9,11H,7-8,10H2,1-2H3,(H2,20,21,22)
InChIKeyUAFXLMFWBYJXDQ-UHFFFAOYSA-N
XLogP2.58
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.58
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

1-(2-imidazol-1-ylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421173
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420753
2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111037415
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111501766
1-butyl-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111149657
1-butyl-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111761388
2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111900843
2-methyl-1-pentyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111128476
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 111762653
1,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 110913448
2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420161
1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111832505

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 111769441) is 2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(\NCCn1cc(C)cn1)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is UAFXLMFWBYJXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5/c1-12-9-23-24(11-12)8-7-21-15(20-2)22-10-13-3-5-14(6-4-13)16(17,18)19/h3-6,9,11H,7-8,10H2,1-2H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 339.37 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111769441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).