1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C14H18BrFIN5 — CID 111954086

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(F)cc(Br)c1)NCc1ccnn1C.I
InChIInChI=1S/C14H17BrFN5.HI/c1-17-14(19-9-13-3-4-20-21(13)2)18-8-10-5-11(15)7-12(16)6-10;/h3-7H,8-9H2,1-2H3,(H2,17,18,19);1H
InChIKeyHGBFHUFDSWMALU-UHFFFAOYSA-N
MW482.14 g/mol
LogP2.80
Rot. Bonds4

About 1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111954086) has the molecular formula C14H18BrFIN5 and a molecular weight of 482.14 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111954086
Molecular FormulaC14H18BrFIN5
Molecular Weight482.14 g/mol
Exact Mass480.98
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(F)cc(Br)c1)NCc1ccnn1C.I
InChIInChI=1S/C14H17BrFN5.HI/c1-17-14(19-9-13-3-4-20-21(13)2)18-8-10-5-11(15)7-12(16)6-10;/h3-7H,8-9H2,1-2H3,(H2,17,18,19);1H
InChIKeyHGBFHUFDSWMALU-UHFFFAOYSA-N
XLogP2.80
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.14
LogP ≤ 52.80
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-[[4-(4-fluorophenoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954758
1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119151554
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111131653
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955898
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955076
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-propylguanidine
CID 111226466
1-[(3-bromo-5-fluorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111202501
1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111953504
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956268
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111249985
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954631
3-[[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111954466

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111954086) is 1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cc(F)cc(Br)c1)NCc1ccnn1C.I.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is HGBFHUFDSWMALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN5.HI/c1-17-14(19-9-13-3-4-20-21(13)2)18-8-10-5-11(15)7-12(16)6-10;/h3-7H,8-9H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 482.14 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111954086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).