1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

C18H27FIN5 — CID 111264698

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1F)NCC(C)Cn1nc(C)cc1C.I
InChIInChI=1S/C18H26FN5.HI/c1-13(12-24-15(3)9-14(2)23-24)10-21-18(20-4)22-11-16-7-5-6-8-17(16)19;/h5-9,13H,10-12H2,1-4H3,(H2,20,21,22);1H
InChIKeyDTCAELWNZYKOCC-UHFFFAOYSA-N
MW459.35 g/mol
LogP3.26
Rot. Bonds6

About 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111264698) has the molecular formula C18H27FIN5 and a molecular weight of 459.35 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111264698
Molecular FormulaC18H27FIN5
Molecular Weight459.35 g/mol
Exact Mass459.13
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1F)NCC(C)Cn1nc(C)cc1C.I
InChIInChI=1S/C18H26FN5.HI/c1-13(12-24-15(3)9-14(2)23-24)10-21-18(20-4)22-11-16-7-5-6-8-17(16)19;/h5-9,13H,10-12H2,1-4H3,(H2,20,21,22);1H
InChIKeyDTCAELWNZYKOCC-UHFFFAOYSA-N
XLogP3.26
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.35
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2,5-difluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine
CID 111901447
1-benzyl-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 110954645
1-[(2-fluorophenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111265892
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682615
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111265504
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552062
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111279884
N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-(2-methylphenyl)acetamide
CID 94181374
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617258
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111870823
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-fluorophenoxy)butyl]-2-methylguanidine
CID 111968757
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
CID 111936795

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (CID 111264698) is 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccccc1F)NCC(C)Cn1nc(C)cc1C.I.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is DTCAELWNZYKOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5.HI/c1-13(12-24-15(3)9-14(2)23-24)10-21-18(20-4)22-11-16-7-5-6-8-17(16)19;/h5-9,13H,10-12H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 459.35 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111264698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).