1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C20H23FIN5 — CID 111266154

IUPAC1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1cnn(-c2ccccc2)c1)NCc1ccccc1F.I
InChIInChI=1S/C20H22FN5.HI/c1-22-20(24-14-17-7-5-6-10-19(17)21)23-12-11-16-13-25-26(15-16)18-8-3-2-4-9-18;/h2-10,13,15H,11-12,14H2,1H3,(H2,22,23,24);1H
InChIKeyAFJDQFMYNOVGRS-UHFFFAOYSA-N
MW479.34 g/mol
LogP3.54
Rot. Bonds6

About 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide

1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111266154) has the molecular formula C20H23FIN5 and a molecular weight of 479.34 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111266154
Molecular FormulaC20H23FIN5
Molecular Weight479.34 g/mol
Exact Mass479.10
IUPAC Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1cnn(-c2ccccc2)c1)NCc1ccccc1F.I
InChIInChI=1S/C20H22FN5.HI/c1-22-20(24-14-17-7-5-6-10-19(17)21)23-12-11-16-13-25-26(15-16)18-8-3-2-4-9-18;/h2-10,13,15H,11-12,14H2,1H3,(H2,22,23,24);1H
InChIKeyAFJDQFMYNOVGRS-UHFFFAOYSA-N
XLogP3.54
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.34
LogP ≤ 53.54
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-chlorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111174158
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111266949
2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111135340
2-methyl-1-[2-(1-phenylpyrazol-4-yl)ethyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847742
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111230357
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111396071
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111358391
2-methyl-1-(4-methylpentyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111943708
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111581091
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111227893
1-(cyclopropylmethyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111870444
2-methyl-1-[2-(1-phenylpyrazol-4-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615460

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111266154) is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1cnn(-c2ccccc2)c1)NCc1ccccc1F.I.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is AFJDQFMYNOVGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5.HI/c1-22-20(24-14-17-7-5-6-10-19(17)21)23-12-11-16-13-25-26(15-16)18-8-3-2-4-9-18;/h2-10,13,15H,11-12,14H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 479.34 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111266154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).