1-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C20H22BrFIN5 — CID 111849446

IUPAC1-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(F)ccc1Br)NCc1ccccc1Cn1cccn1.I
InChIInChI=1S/C20H21BrFN5.HI/c1-23-20(25-13-17-11-18(22)7-8-19(17)21)24-12-15-5-2-3-6-16(15)14-27-10-4-9-26-27;/h2-11H,12-14H2,1H3,(H2,23,24,25);1H
InChIKeyWSMOCAHQNFSCLJ-UHFFFAOYSA-N
MW558.24 g/mol
LogP4.32
Rot. Bonds6

About 1-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111849446) has the molecular formula C20H22BrFIN5 and a molecular weight of 558.24 g/mol. Its IUPAC name is 1-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111849446
Molecular FormulaC20H22BrFIN5
Molecular Weight558.24 g/mol
Exact Mass557.01
IUPAC Name1-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(F)ccc1Br)NCc1ccccc1Cn1cccn1.I
InChIInChI=1S/C20H21BrFN5.HI/c1-23-20(25-13-17-11-18(22)7-8-19(17)21)24-12-15-5-2-3-6-16(15)14-27-10-4-9-26-27;/h2-11H,12-14H2,1H3,(H2,23,24,25);1H
InChIKeyWSMOCAHQNFSCLJ-UHFFFAOYSA-N
XLogP4.32
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.24
LogP ≤ 54.32
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-ethyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851028
1-ethyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851027
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111395573
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850870
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111175141
1-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016411
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111521591
2-methyl-1-propan-2-yl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111126243
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111901423
2-methyl-1-[(3-methylphenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850782
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851387
2-methyl-1-(3-methylbutyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110979205

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111849446) is 1-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1cc(F)ccc1Br)NCc1ccccc1Cn1cccn1.I.
What is the InChIKey of 1-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is WSMOCAHQNFSCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFN5.HI/c1-23-20(25-13-17-11-18(22)7-8-19(17)21)24-12-15-5-2-3-6-16(15)14-27-10-4-9-26-27;/h2-11H,12-14H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 558.24 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111849446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).