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

C22H27FIN5O — CID 111414668

IUPAC3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(F)cc1)N(C)Cc1cnn(-c2ccccc2)c1.I
InChIInChI=1S/C22H26FN5O.HI/c1-3-24-22(25-14-21(29)18-9-11-19(23)12-10-18)27(2)15-17-13-26-28(16-17)20-7-5-4-6-8-20;/h4-13,16,21,29H,3,14-15H2,1-2H3,(H,24,25);1H
InChIKeyMKYSCELZEBJJLC-UHFFFAOYSA-N
MW523.39 g/mol
LogP3.76
Rot. Bonds7

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

3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111414668) has the molecular formula C22H27FIN5O and a molecular weight of 523.39 g/mol. Its IUPAC name is 3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111414668
Molecular FormulaC22H27FIN5O
Molecular Weight523.39 g/mol
Exact Mass523.12
IUPAC Name3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(F)cc1)N(C)Cc1cnn(-c2ccccc2)c1.I
InChIInChI=1S/C22H26FN5O.HI/c1-3-24-22(25-14-21(29)18-9-11-19(23)12-10-18)27(2)15-17-13-26-28(16-17)20-7-5-4-6-8-20;/h4-13,16,21,29H,3,14-15H2,1-2H3,(H,24,25);1H
InChIKeyMKYSCELZEBJJLC-UHFFFAOYSA-N
XLogP3.76
TPSA65.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.39
LogP ≤ 53.76
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

2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111502801
2-[[ethylamino-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111501690
3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111286522
3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111367284
3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286523
3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111519507
N-[2-[[ethylamino-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111414654
3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111519484
3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111519478
3-ethyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111414658
3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111519497
N,N-dimethyl-2-[[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111414642

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111414668) is 3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(F)cc1)N(C)Cc1cnn(-c2ccccc2)c1.I.
What is the InChIKey of 3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is MKYSCELZEBJJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O.HI/c1-3-24-22(25-14-21(29)18-9-11-19(23)12-10-18)27(2)15-17-13-26-28(16-17)20-7-5-4-6-8-20;/h4-13,16,21,29H,3,14-15H2,1-2H3,(H,24,25);1H.
What are the key properties of 3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 523.39 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111414668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).