1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

C17H23F3N6O — CID 111815470

IUPAC1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCN(C)C(CN/C(N)=N/Cc1ccc(OC(F)(F)F)cc1)c1cnn(C)c1
InChIInChI=1S/C17H23F3N6O/c1-25(2)15(13-9-24-26(3)11-13)10-23-16(21)22-8-12-4-6-14(7-5-12)27-17(18,19)20/h4-7,9,11,15H,8,10H2,1-3H3,(H3,21,22,23)
InChIKeyYTAAEZDMIVXNAL-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.03
Rot. Bonds7

About 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111815470) has the molecular formula C17H23F3N6O and a molecular weight of 384.41 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111815470
Molecular FormulaC17H23F3N6O
Molecular Weight384.41 g/mol
Exact Mass384.19
IUPAC Name1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCN(C)C(CN/C(N)=N/Cc1ccc(OC(F)(F)F)cc1)c1cnn(C)c1
InChIInChI=1S/C17H23F3N6O/c1-25(2)15(13-9-24-26(3)11-13)10-23-16(21)22-8-12-4-6-14(7-5-12)27-17(18,19)20/h4-7,9,11,15H,8,10H2,1-3H3,(H3,21,22,23)
InChIKeyYTAAEZDMIVXNAL-UHFFFAOYSA-N
XLogP2.03
TPSA80.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111815485
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597638
1-(2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598626
2-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethylguanidine
CID 111792115
2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597986
1-[(1-methylpyrrolidin-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599011
1-(2-methoxy-2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111814717
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111798521
1-(2-oxo-2-piperidin-1-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598752
1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599059
3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111367284

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111815470) is 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is CN(C)C(CN/C(N)=N/Cc1ccc(OC(F)(F)F)cc1)c1cnn(C)c1.
What is the InChIKey of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is YTAAEZDMIVXNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N6O/c1-25(2)15(13-9-24-26(3)11-13)10-23-16(21)22-8-12-4-6-14(7-5-12)27-17(18,19)20/h4-7,9,11,15H,8,10H2,1-3H3,(H3,21,22,23).
What are the key properties of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 384.41 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111815470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).