1-ethyl-3-(1H-pyrazol-5-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C15H19F3IN5 — CID 111267668

IUPAC1-ethyl-3-(1H-pyrazol-5-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1ccn[nH]1.I
InChIInChI=1S/C15H18F3N5.HI/c1-2-19-14(21-10-13-6-7-22-23-13)20-9-11-4-3-5-12(8-11)15(16,17)18;/h3-8H,2,9-10H2,1H3,(H,22,23)(H2,19,20,21);1H
InChIKeyFZLGMONUHGOEER-UHFFFAOYSA-N
MW453.25 g/mol
LogP3.30
Rot. Bonds5

About 1-ethyl-3-(1H-pyrazol-5-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(1H-pyrazol-5-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111267668) has the molecular formula C15H19F3IN5 and a molecular weight of 453.25 g/mol. Its IUPAC name is 1-ethyl-3-(1H-pyrazol-5-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(1H-pyrazol-5-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111267668
Molecular FormulaC15H19F3IN5
Molecular Weight453.25 g/mol
Exact Mass453.06
IUPAC Name1-ethyl-3-(1H-pyrazol-5-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1ccn[nH]1.I
InChIInChI=1S/C15H18F3N5.HI/c1-2-19-14(21-10-13-6-7-22-23-13)20-9-11-4-3-5-12(8-11)15(16,17)18;/h3-8H,2,9-10H2,1H3,(H,22,23)(H2,19,20,21);1H
InChIKeyFZLGMONUHGOEER-UHFFFAOYSA-N
XLogP3.30
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.25
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[(3-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111900676
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111231992
1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111152142
1-ethyl-3-(isoquinolin-1-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267227
1-(4-ethoxybutyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267350
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111774455
1-ethyl-3-(3-methylsulfanylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111770132
1-ethyl-2-(thiophen-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267309
3-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111267750
1-ethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267486
N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111268302
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111513813

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1H-pyrazol-5-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(1H-pyrazol-5-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111267668) is 1-ethyl-3-(1H-pyrazol-5-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(1H-pyrazol-5-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(1H-pyrazol-5-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1ccn[nH]1.I.
What is the InChIKey of 1-ethyl-3-(1H-pyrazol-5-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is FZLGMONUHGOEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5.HI/c1-2-19-14(21-10-13-6-7-22-23-13)20-9-11-4-3-5-12(8-11)15(16,17)18;/h3-8H,2,9-10H2,1H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-(1H-pyrazol-5-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(1H-pyrazol-5-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 453.25 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1H-pyrazol-5-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111267668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).