2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C15H25F3IN5 — CID 109472738

IUPAC2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn(C2CCCC2)n1)NCCC(F)(F)F.I
InChIInChI=1S/C15H24F3N5.HI/c1-2-19-14(20-9-8-15(16,17)18)21-11-12-7-10-23(22-12)13-5-3-4-6-13;/h7,10,13H,2-6,8-9,11H2,1H3,(H2,19,20,21);1H
InChIKeyLUHXHWPGFORONK-UHFFFAOYSA-N
MW459.30 g/mol
LogP3.62
Rot. Bonds6

About 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472738) has the molecular formula C15H25F3IN5 and a molecular weight of 459.30 g/mol. Its IUPAC name is 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472738
Molecular FormulaC15H25F3IN5
Molecular Weight459.30 g/mol
Exact Mass459.11
IUPAC Name2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn(C2CCCC2)n1)NCCC(F)(F)F.I
InChIInChI=1S/C15H24F3N5.HI/c1-2-19-14(20-9-8-15(16,17)18)21-11-12-7-10-23(22-12)13-5-3-4-6-13;/h7,10,13H,2-6,8-9,11H2,1H3,(H2,19,20,21);1H
InChIKeyLUHXHWPGFORONK-UHFFFAOYSA-N
XLogP3.62
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 53.62
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 110034533
2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110036913
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111980192
2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110035987
1-(1-cyclopentylpyrazol-3-yl)-N-ethyl-5,5,5-trifluoropentan-2-amine
CID 79954725
1-ethyl-2-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472730
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474276
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778308
1-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471904
2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035050
2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110050869
2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110036473

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472738) is 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccn(C2CCCC2)n1)NCCC(F)(F)F.I.
What is the InChIKey of 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is LUHXHWPGFORONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N5.HI/c1-2-19-14(20-9-8-15(16,17)18)21-11-12-7-10-23(22-12)13-5-3-4-6-13;/h7,10,13H,2-6,8-9,11H2,1H3,(H2,19,20,21);1H.
What are the key properties of 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 459.30 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopentylpyrazol-3-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).