1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide

C22H27FIN5 — CID 111845504

IUPAC1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C)c(F)c1)NCc1c(C)nn(-c2ccccc2)c1C.I
InChIInChI=1S/C22H26FN5.HI/c1-15-10-11-18(12-21(15)23)13-25-22(24-4)26-14-20-16(2)27-28(17(20)3)19-8-6-5-7-9-19;/h5-12H,13-14H2,1-4H3,(H2,24,25,26);1H
InChIKeyYCNHAYSHNXPVET-UHFFFAOYSA-N
MW507.40 g/mol
LogP4.42
Rot. Bonds5

About 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111845504) has the molecular formula C22H27FIN5 and a molecular weight of 507.40 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111845504
Molecular FormulaC22H27FIN5
Molecular Weight507.40 g/mol
Exact Mass507.13
IUPAC Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C)c(F)c1)NCc1c(C)nn(-c2ccccc2)c1C.I
InChIInChI=1S/C22H26FN5.HI/c1-15-10-11-18(12-21(15)23)13-25-22(24-4)26-14-20-16(2)27-28(17(20)3)19-8-6-5-7-9-19;/h5-12H,13-14H2,1-4H3,(H2,24,25,26);1H
InChIKeyYCNHAYSHNXPVET-UHFFFAOYSA-N
XLogP4.42
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.40
LogP ≤ 54.42
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-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853489
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900584
1-[(3-chlorophenyl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine
CID 111177128
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377629
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-fluoro-4-methylbenzamide
CID 8531507
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135631
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111217550
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949677
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine
CID 111563848
tert-butyl N-[2-[[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884699
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111845326
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706899

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111845504) is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(C)c(F)c1)NCc1c(C)nn(-c2ccccc2)c1C.I.
What is the InChIKey of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is YCNHAYSHNXPVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5.HI/c1-15-10-11-18(12-21(15)23)13-25-22(24-4)26-14-20-16(2)27-28(17(20)3)19-8-6-5-7-9-19;/h5-12H,13-14H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 507.40 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111845504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).