1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine

C16H21F2N5 — CID 111566771

IUPAC1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESC/N=C(\NCCCn1cccn1)NCCc1cccc(F)c1F
InChIInChI=1S/C16H21F2N5/c1-19-16(20-8-3-11-23-12-4-9-22-23)21-10-7-13-5-2-6-14(17)15(13)18/h2,4-6,9,12H,3,7-8,10-11H2,1H3,(H2,19,20,21)
InChIKeyHEXYPFAIQVSAFO-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.96
Rot. Bonds7

About 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine

1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111566771) has the molecular formula C16H21F2N5 and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
PubChem CID111566771
Molecular FormulaC16H21F2N5
Molecular Weight321.38 g/mol
Exact Mass321.18
IUPAC Name1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESC/N=C(\NCCCn1cccn1)NCCc1cccc(F)c1F
InChIInChI=1S/C16H21F2N5/c1-19-16(20-8-3-11-23-12-4-9-22-23)21-10-7-13-5-2-6-14(17)15(13)18/h2,4-6,9,12H,3,7-8,10-11H2,1H3,(H2,19,20,21)
InChIKeyHEXYPFAIQVSAFO-UHFFFAOYSA-N
XLogP1.96
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111566770
1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111903725
1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904523
2-methyl-1-[2-(3-methylphenyl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111903643
1-[2-(2,3-difluorophenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111566636
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111888866
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111978684
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111566845
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193105
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111362002
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111389091
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111881711

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine (CID 111566771) is 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine is C/N=C(\NCCCn1cccn1)NCCc1cccc(F)c1F.
What is the InChIKey of 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is HEXYPFAIQVSAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N5/c1-19-16(20-8-3-11-23-12-4-9-22-23)21-10-7-13-5-2-6-14(17)15(13)18/h2,4-6,9,12H,3,7-8,10-11H2,1H3,(H2,19,20,21).
What are the key properties of 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine?
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 321.38 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111566771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).