2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine

C17H23F2N5 — CID 111902221

IUPAC2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCC(C)Cn1cccn1
InChIInChI=1S/C17H23F2N5/c1-3-20-17(21-10-13(2)12-24-8-4-7-23-24)22-11-14-9-15(18)5-6-16(14)19/h4-9,13H,3,10-12H2,1-2H3,(H2,20,21,22)
InChIKeyMDXNMNGNESPNLQ-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.55
Rot. Bonds7

About 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine

2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111902221) has the molecular formula C17H23F2N5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
PubChem CID111902221
Molecular FormulaC17H23F2N5
Molecular Weight335.40 g/mol
Exact Mass335.19
IUPAC Name2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCC(C)Cn1cccn1
InChIInChI=1S/C17H23F2N5/c1-3-20-17(21-10-13(2)12-24-8-4-7-23-24)22-11-14-9-15(18)5-6-16(14)19/h4-9,13H,3,10-12H2,1-2H3,(H2,20,21,22)
InChIKeyMDXNMNGNESPNLQ-UHFFFAOYSA-N
XLogP2.55
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.55
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-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111846909
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111878877
1-ethyl-3-(2-methyl-3-pyrazol-1-ylpropyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111940109
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111396166
1-ethyl-3-(2-methylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111179235
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(3-hydroxy-2-methylpropyl)guanidine
CID 111267053
1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111781289
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111625313
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111901423
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266450
1-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111901616
N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111901969

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine (CID 111902221) is 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine is CCN/C(=N\Cc1cc(F)ccc1F)NCC(C)Cn1cccn1.
What is the InChIKey of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is MDXNMNGNESPNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N5/c1-3-20-17(21-10-13(2)12-24-8-4-7-23-24)22-11-14-9-15(18)5-6-16(14)19/h4-9,13H,3,10-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 335.40 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111902221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).