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

C22H27FIN5O — CID 111513447

IUPAC1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCCc1ccn(-c2ccc(F)cc2)n1.I
InChIInChI=1S/C22H26FN5O.HI/c1-3-24-22(26-16-17-5-4-6-21(15-17)29-2)25-13-11-19-12-14-28(27-19)20-9-7-18(23)8-10-20;/h4-10,12,14-15H,3,11,13,16H2,1-2H3,(H2,24,25,26);1H
InChIKeyPMBAQADRESWIRK-UHFFFAOYSA-N
MW523.39 g/mol
LogP3.94
Rot. Bonds8

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

1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111513447) has the molecular formula C22H27FIN5O and a molecular weight of 523.39 g/mol. Its IUPAC name is 1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111513447
Molecular FormulaC22H27FIN5O
Molecular Weight523.39 g/mol
Exact Mass523.12
IUPAC Name1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCCc1ccn(-c2ccc(F)cc2)n1.I
InChIInChI=1S/C22H26FN5O.HI/c1-3-24-22(26-16-17-5-4-6-21(15-17)29-2)25-13-11-19-12-14-28(27-19)20-9-7-18(23)8-10-20;/h4-10,12,14-15H,3,11,13,16H2,1-2H3,(H2,24,25,26);1H
InChIKeyPMBAQADRESWIRK-UHFFFAOYSA-N
XLogP3.94
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.39
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111877770
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide
CID 111169936
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111965619
1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111519448
1,3-diethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine
CID 86777915
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-propylguanidine
CID 111225399
1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111512027
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine;hydroiodide
CID 111353695
1-ethyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932343
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111249998
N-tert-butyl-2-[[ethylamino-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111518750
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111513413

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111513447) is 1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1)NCCc1ccn(-c2ccc(F)cc2)n1.I.
What is the InChIKey of 1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is PMBAQADRESWIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O.HI/c1-3-24-22(26-16-17-5-4-6-21(15-17)29-2)25-13-11-19-12-14-28(27-19)20-9-7-18(23)8-10-20;/h4-10,12,14-15H,3,11,13,16H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 523.39 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111513447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).