2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

C19H19F3IN5O — CID 111039661

IUPAC2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCc1ccc(-n2cccn2)cc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H18F3N5O.HI/c20-19(21,22)28-17-8-4-15(5-9-17)26-18(23)24-12-10-14-2-6-16(7-3-14)27-13-1-11-25-27;/h1-9,11,13H,10,12H2,(H3,23,24,26);1H
InChIKeyBVZXHYXBBFQUHX-UHFFFAOYSA-N
MW517.29 g/mol
LogP4.36
Rot. Bonds6

About 2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 111039661) has the molecular formula C19H19F3IN5O and a molecular weight of 517.29 g/mol. Its IUPAC name is 2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID111039661
Molecular FormulaC19H19F3IN5O
Molecular Weight517.29 g/mol
Exact Mass517.06
IUPAC Name2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCc1ccc(-n2cccn2)cc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H18F3N5O.HI/c20-19(21,22)28-17-8-4-15(5-9-17)26-18(23)24-12-10-14-2-6-16(7-3-14)27-13-1-11-25-27;/h1-9,11,13H,10,12H2,(H3,23,24,26);1H
InChIKeyBVZXHYXBBFQUHX-UHFFFAOYSA-N
XLogP4.36
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.29
LogP ≤ 54.36
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(4-propan-2-yloxyphenyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111039683
2-[2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111025535
2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111024907
2-[2-(6-methyl-3-pyridinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111802504
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111039690
1-(3,4-dimethoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111059475
1-(2-phenylethyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111039641
2-[3-(4-methoxyphenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111075901
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
2-[2-(3-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111046942
2-[4-(2-methylimidazol-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111817871
2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111720832

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 111039661) is 2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is I.N/C(=N\CCc1ccc(-n2cccn2)cc1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is BVZXHYXBBFQUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O.HI/c20-19(21,22)28-17-8-4-15(5-9-17)26-18(23)24-12-10-14-2-6-16(7-3-14)27-13-1-11-25-27;/h1-9,11,13H,10,12H2,(H3,23,24,26);1H.
What are the key properties of 2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 517.29 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 111039661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).