1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine

C16H22FN5S — CID 111516473

IUPAC1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSC)NCCc1ccn(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H22FN5S/c1-18-16(20-10-12-23-2)19-9-7-14-8-11-22(21-14)15-5-3-13(17)4-6-15/h3-6,8,11H,7,9-10,12H2,1-2H3,(H2,18,19,20)
InChIKeyQEKYAZMTHQXJEX-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.08
Rot. Bonds7

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

1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111516473) has the molecular formula C16H22FN5S and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
PubChem CID111516473
Molecular FormulaC16H22FN5S
Molecular Weight335.45 g/mol
Exact Mass335.16
IUPAC Name1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSC)NCCc1ccn(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H22FN5S/c1-18-16(20-10-12-23-2)19-9-7-14-8-11-22(21-14)15-5-3-13(17)4-6-15/h3-6,8,11H,7,9-10,12H2,1-2H3,(H2,18,19,20)
InChIKeyQEKYAZMTHQXJEX-UHFFFAOYSA-N
XLogP2.08
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512857
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111494869
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111494551
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111513261
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111516677
1-cyclopentyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111495773
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111513554
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methylguanidine;hydroiodide
CID 109428346
2-[[N'-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035530
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345563
(2R)-2-amino-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]propanamide
CID 119336468
1-butyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111511147

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine (CID 111516473) is 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine is C/N=C(\NCCSC)NCCc1ccn(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is QEKYAZMTHQXJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5S/c1-18-16(20-10-12-23-2)19-9-7-14-8-11-22(21-14)15-5-3-13(17)4-6-15/h3-6,8,11H,7,9-10,12H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 335.45 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111516473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).