1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine

C18H26FN5 — CID 111362093

IUPAC1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccccc1F)NCCc1c(C)nn(C)c1C
InChIInChI=1S/C18H26FN5/c1-13-16(14(2)24(4)23-13)10-12-22-18(20-3)21-11-9-15-7-5-6-8-17(15)19/h5-8H,9-12H2,1-4H3,(H2,20,21,22)
InChIKeyKRNUPWJVATUOBU-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.13
Rot. Bonds6

About 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine

1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111362093) has the molecular formula C18H26FN5 and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
PubChem CID111362093
Molecular FormulaC18H26FN5
Molecular Weight331.44 g/mol
Exact Mass331.22
IUPAC Name1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccccc1F)NCCc1c(C)nn(C)c1C
InChIInChI=1S/C18H26FN5/c1-13-16(14(2)24(4)23-13)10-12-22-18(20-3)21-11-9-15-7-5-6-8-17(15)19/h5-8H,9-12H2,1-4H3,(H2,20,21,22)
InChIKeyKRNUPWJVATUOBU-UHFFFAOYSA-N
XLogP2.13
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.13
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'}

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Related Compounds

1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111264656
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111783617
1-[(2-ethylphenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111635774
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111901773
2-methyl-1-(2-phenylethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111134476
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111684203
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111395683
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 110997009
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111876205
1-[2-(2-fluorophenyl)ethyl]-2,3-dimethylguanidine
CID 110914261
1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111130994
2-methyl-1-(3-phenoxypropyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111418082

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine (CID 111362093) is 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine is C/N=C(/NCCc1ccccc1F)NCCc1c(C)nn(C)c1C.
What is the InChIKey of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is KRNUPWJVATUOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5/c1-13-16(14(2)24(4)23-13)10-12-22-18(20-3)21-11-9-15-7-5-6-8-17(15)19/h5-8H,9-12H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 331.44 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111362093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).