2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

C15H19F3IN5O2 — CID 110061835

IUPAC2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCOc1c(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)c(C)nn1C.I
InChIInChI=1S/C15H18F3N5O2.HI/c1-9-12(13(24-3)23(2)22-9)8-20-14(19)21-10-4-6-11(7-5-10)25-15(16,17)18;/h4-7H,8H2,1-3H3,(H3,19,20,21);1H
InChIKeyOYHPXJBFMONTFK-UHFFFAOYSA-N
MW485.25 g/mol
LogP3.18
Rot. Bonds5

About 2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 110061835) has the molecular formula C15H19F3IN5O2 and a molecular weight of 485.25 g/mol. Its IUPAC name is 2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID110061835
Molecular FormulaC15H19F3IN5O2
Molecular Weight485.25 g/mol
Exact Mass485.05
IUPAC Name2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCOc1c(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)c(C)nn1C.I
InChIInChI=1S/C15H18F3N5O2.HI/c1-9-12(13(24-3)23(2)22-9)8-20-14(19)21-10-4-6-11(7-5-10)25-15(16,17)18;/h4-7H,8H2,1-3H3,(H3,19,20,21);1H
InChIKeyOYHPXJBFMONTFK-UHFFFAOYSA-N
XLogP3.18
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.25
LogP ≤ 53.18
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(3-methoxy-4-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111079128
2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111066023
2-[(4-methoxy-3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111095732
2-[[4-(trifluoromethoxy)phenyl]methyl]-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111599144
2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111091128
2-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111046277
2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111101571
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
2-[4-(2-methylimidazol-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111817871
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 119120488
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111040461

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 110061835) is 2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is COc1c(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)c(C)nn1C.I.
What is the InChIKey of 2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is OYHPXJBFMONTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O2.HI/c1-9-12(13(24-3)23(2)22-9)8-20-14(19)21-10-4-6-11(7-5-10)25-15(16,17)18;/h4-7H,8H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 485.25 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 110061835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).