3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide

C16H23FIN5 — CID 111286486

IUPAC3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCn1cccn1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C16H22FN5.HI/c1-3-18-16(19-9-11-22-10-5-8-20-22)21(2)13-14-6-4-7-15(17)12-14;/h4-8,10,12H,3,9,11,13H2,1-2H3,(H,18,19);1H
InChIKeyZPOJBECRVWRFNH-UHFFFAOYSA-N
MW431.30 g/mol
LogP2.74
Rot. Bonds6

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

3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide (PubChem CID 111286486) has the molecular formula C16H23FIN5 and a molecular weight of 431.30 g/mol. Its IUPAC name is 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
PubChem CID111286486
Molecular FormulaC16H23FIN5
Molecular Weight431.30 g/mol
Exact Mass431.10
IUPAC Name3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCn1cccn1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C16H22FN5.HI/c1-3-18-16(19-9-11-22-10-5-8-20-22)21(2)13-14-6-4-7-15(17)12-14;/h4-8,10,12H,3,9,11,13H2,1-2H3,(H,18,19);1H
InChIKeyZPOJBECRVWRFNH-UHFFFAOYSA-N
XLogP2.74
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
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-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine
CID 111306467
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111286184
3-ethyl-2-(2-ethylsulfonylethyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285941
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111286076
2-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285825
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111286495
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111272788
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285481
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-prop-2-enylguanidine;hydroiodide
CID 111285056
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111288646
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine
CID 111297491
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-prop-2-enylguanidine
CID 111285057

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide (CID 111286486) is 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCn1cccn1)N(C)Cc1cccc(F)c1.I.
What is the InChIKey of 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The InChIKey is ZPOJBECRVWRFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5.HI/c1-3-18-16(19-9-11-22-10-5-8-20-22)21(2)13-14-6-4-7-15(17)12-14;/h4-8,10,12H,3,9,11,13H2,1-2H3,(H,18,19);1H.
What are the key properties of 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide has a molecular weight of 431.30 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111286486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).