1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide

C17H30F3IN6O2S — CID 111560045

IUPAC1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCCCc1cn[nH]c1C.I
InChIInChI=1S/C17H29F3N6O2S.HI/c1-3-21-16(22-8-4-5-15-12-24-25-13(15)2)23-11-14-6-9-26(10-7-14)29(27,28)17(18,19)20;/h12,14H,3-11H2,1-2H3,(H,24,25)(H2,21,22,23);1H
InChIKeyLGSBZDQPWKHVBQ-UHFFFAOYSA-N
MW566.43 g/mol
LogP2.39
Rot. Bonds8

About 1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide

1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111560045) has the molecular formula C17H30F3IN6O2S and a molecular weight of 566.43 g/mol. Its IUPAC name is 1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
PubChem CID111560045
Molecular FormulaC17H30F3IN6O2S
Molecular Weight566.43 g/mol
Exact Mass566.11
IUPAC Name1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCCCc1cn[nH]c1C.I
InChIInChI=1S/C17H29F3N6O2S.HI/c1-3-21-16(22-8-4-5-15-12-24-25-13(15)2)23-11-14-6-9-26(10-7-14)29(27,28)17(18,19)20;/h12,14H,3-11H2,1-2H3,(H,24,25)(H2,21,22,23);1H
InChIKeyLGSBZDQPWKHVBQ-UHFFFAOYSA-N
XLogP2.39
TPSA102.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.43
LogP ≤ 52.39
H-Bond Donors ≤ 53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559306
1,3-diethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111118200
1-ethyl-3-(2-phenylethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111560063
1-(4-ethoxybutyl)-3-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559443
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559690
1-ethyl-3-(4-methylpentyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559562
N-[2-[[N-ethyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111559937
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559578
N-cyclopropyl-4-[[N-ethyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]butanamide
CID 111560158
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559928
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559711
1-(4-cyclopentylbutyl)-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 111609042

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (CID 111560045) is 1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCCCc1cn[nH]c1C.I.
What is the InChIKey of 1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is LGSBZDQPWKHVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3N6O2S.HI/c1-3-21-16(22-8-4-5-15-12-24-25-13(15)2)23-11-14-6-9-26(10-7-14)29(27,28)17(18,19)20;/h12,14H,3-11H2,1-2H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 566.43 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111560045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).