2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

C17H22F3N5O — CID 111903853

IUPAC2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCn1cccn1)NCc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C17H22F3N5O/c1-21-16(22-7-3-9-25-10-4-8-24-25)23-12-14-5-2-6-15(11-14)26-13-17(18,19)20/h2,4-6,8,10-11H,3,7,9,12-13H2,1H3,(H2,21,22,23)
InChIKeyQLTNVIVJUYJJBZ-UHFFFAOYSA-N
MW369.39 g/mol
LogP2.58
Rot. Bonds8

About 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 111903853) has the molecular formula C17H22F3N5O and a molecular weight of 369.39 g/mol. Its IUPAC name is 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID111903853
Molecular FormulaC17H22F3N5O
Molecular Weight369.39 g/mol
Exact Mass369.18
IUPAC Name2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCn1cccn1)NCc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C17H22F3N5O/c1-21-16(22-7-3-9-25-10-4-8-24-25)23-12-14-5-2-6-15(11-14)26-13-17(18,19)20/h2,4-6,8,10-11H,3,7,9,12-13H2,1H3,(H2,21,22,23)
InChIKeyQLTNVIVJUYJJBZ-UHFFFAOYSA-N
XLogP2.58
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-pentyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111129243
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111280664
2-methyl-1-[(3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111901025
2-methyl-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471043
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111903843
1-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904298
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111875848
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111395072
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111366827
N-methyl-3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111903715
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111182498
2-methyl-1-(3-methylbutan-2-yl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111000265

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 111903853) is 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is C/N=C(\NCCCn1cccn1)NCc1cccc(OCC(F)(F)F)c1.
What is the InChIKey of 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is QLTNVIVJUYJJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O/c1-21-16(22-7-3-9-25-10-4-8-24-25)23-12-14-5-2-6-15(11-14)26-13-17(18,19)20/h2,4-6,8,10-11H,3,7,9,12-13H2,1H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 369.39 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111903853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).