1-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C16H27F3N6 — CID 111914812

IUPAC1-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CCCc1cn[nH]c1C)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H27F3N6/c1-3-20-15(21-7-4-5-13-9-22-24-12(13)2)23-14-6-8-25(10-14)11-16(17,18)19/h9,14H,3-8,10-11H2,1-2H3,(H,22,24)(H2,20,21,23)
InChIKeyMTCMLGGYFUOICA-UHFFFAOYSA-N
MW360.43 g/mol
LogP1.84
Rot. Bonds7

About 1-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

1-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111914812) has the molecular formula C16H27F3N6 and a molecular weight of 360.43 g/mol. Its IUPAC name is 1-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111914812
Molecular FormulaC16H27F3N6
Molecular Weight360.43 g/mol
Exact Mass360.22
IUPAC Name1-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CCCc1cn[nH]c1C)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H27F3N6/c1-3-20-15(21-7-4-5-13-9-22-24-12(13)2)23-14-6-8-25(10-14)11-16(17,18)19/h9,14H,3-8,10-11H2,1-2H3,(H,22,24)(H2,20,21,23)
InChIKeyMTCMLGGYFUOICA-UHFFFAOYSA-N
XLogP1.84
TPSA68.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 51.84
H-Bond Donors ≤ 53
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-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111904879
1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111993889
1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111533075
1-ethyl-2-[2-(2-fluorophenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111361585
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-ethyl-2-(2-methylsulfonylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915096
1-amino-3-cyclopropyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 104884313
1-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915652
1-(4-cyclopentylbutyl)-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 111609042
1-ethyl-2-[2-(3-methylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916239
1-ethyl-2-(2-ethylsulfonylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915409

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111914812) is 1-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is CCN/C(=N\CCCc1cn[nH]c1C)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is MTCMLGGYFUOICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N6/c1-3-20-15(21-7-4-5-13-9-22-24-12(13)2)23-14-6-8-25(10-14)11-16(17,18)19/h9,14H,3-8,10-11H2,1-2H3,(H,22,24)(H2,20,21,23).
What are the key properties of 1-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 360.43 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111914812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).