2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine

C17H22F3N5O — CID 111599144

IUPAC2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
SMILESCc1nn(C)c(C)c1CCN/C(N)=N/Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H22F3N5O/c1-11-15(12(2)25(3)24-11)8-9-22-16(21)23-10-13-4-6-14(7-5-13)26-17(18,19)20/h4-7H,8-10H2,1-3H3,(H3,21,22,23)
InChIKeyAFWYSOXTIKKKIR-UHFFFAOYSA-N
MW369.39 g/mol
LogP2.58
Rot. Bonds6

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

2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111599144) has the molecular formula C17H22F3N5O and a molecular weight of 369.39 g/mol. Its IUPAC name is 2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
PubChem CID111599144
Molecular FormulaC17H22F3N5O
Molecular Weight369.39 g/mol
Exact Mass369.18
IUPAC Name2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
SMILESCc1nn(C)c(C)c1CCN/C(N)=N/Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H22F3N5O/c1-11-15(12(2)25(3)24-11)8-9-22-16(21)23-10-13-4-6-14(7-5-13)26-17(18,19)20/h4-7H,8-10H2,1-3H3,(H3,21,22,23)
InChIKeyAFWYSOXTIKKKIR-UHFFFAOYSA-N
XLogP2.58
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597794
1-[2-(3,5-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599888
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599906
1-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598038
1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111600158
1-[2-(2,4-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111801631
2-(2-methoxyethyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110914357
1-(2-tert-butylsulfinylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111811493
2-(2-methylpropyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111068805
2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 110061835
2-butyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111068793

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine (CID 111599144) is 2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine is Cc1nn(C)c(C)c1CCN/C(N)=N/Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is AFWYSOXTIKKKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O/c1-11-15(12(2)25(3)24-11)8-9-22-16(21)23-10-13-4-6-14(7-5-13)26-17(18,19)20/h4-7H,8-10H2,1-3H3,(H3,21,22,23).
What are the key properties of 2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 369.39 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111599144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).