1-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C15H25F3N6 — CID 111904879

IUPAC1-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CCCn1cccn1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H25F3N6/c1-2-19-14(20-6-3-8-24-9-4-7-21-24)22-13-5-10-23(11-13)12-15(16,17)18/h4,7,9,13H,2-3,5-6,8,10-12H2,1H3,(H2,19,20,22)
InChIKeyIELAXLIUQHUHDQ-UHFFFAOYSA-N
MW346.40 g/mol
LogP1.46
Rot. Bonds7

About 1-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

1-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111904879) has the molecular formula C15H25F3N6 and a molecular weight of 346.40 g/mol. Its IUPAC name is 1-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111904879
Molecular FormulaC15H25F3N6
Molecular Weight346.40 g/mol
Exact Mass346.21
IUPAC Name1-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CCCn1cccn1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H25F3N6/c1-2-19-14(20-6-3-8-24-9-4-7-21-24)22-13-5-10-23(11-13)12-15(16,17)18/h4,7,9,13H,2-3,5-6,8,10-12H2,1H3,(H2,19,20,22)
InChIKeyIELAXLIUQHUHDQ-UHFFFAOYSA-N
XLogP1.46
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 51.46
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-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111851043
1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915425
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111918812
1-ethyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111863855
1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111993889
1-ethyl-2-(4-pyrrolidin-1-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915628
1-ethyl-2-[3-(2-phenylethoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915177
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111917830
1-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914812
1-ethyl-2-[2-(2-fluorophenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111361585
1-ethyl-2-(2-ethylsulfonylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915409
1-ethyl-2-(2-phenoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111005110

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111904879) is 1-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is CCN/C(=N\CCCn1cccn1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is IELAXLIUQHUHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N6/c1-2-19-14(20-6-3-8-24-9-4-7-21-24)22-13-5-10-23(11-13)12-15(16,17)18/h4,7,9,13H,2-3,5-6,8,10-12H2,1H3,(H2,19,20,22).
What are the key properties of 1-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 346.40 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111904879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).