2-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-1,1-dimethylguanidine;hydroiodide

C13H24IN5O — CID 120581718

IUPAC2-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-1,1-dimethylguanidine;hydroiodide
SMILESCCn1nccc1[C@@H]1OCC[C@H]1C/N=C(\N)N(C)C.I
InChIInChI=1S/C13H23N5O.HI/c1-4-18-11(5-7-16-18)12-10(6-8-19-12)9-15-13(14)17(2)3;/h5,7,10,12H,4,6,8-9H2,1-3H3,(H2,14,15);1H/t10-,12+;/m0./s1
InChIKeyULEJDDBAJRSNRW-XOZOLZJESA-N
MW393.27 g/mol
LogP1.47
Rot. Bonds4

About 2-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-1,1-dimethylguanidine;hydroiodide

2-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-1,1-dimethylguanidine;hydroiodide (PubChem CID 120581718) has the molecular formula C13H24IN5O and a molecular weight of 393.27 g/mol. Its IUPAC name is 2-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-1,1-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-1,1-dimethylguanidine;hydroiodide
PubChem CID120581718
Molecular FormulaC13H24IN5O
Molecular Weight393.27 g/mol
Exact Mass393.10
IUPAC Name2-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-1,1-dimethylguanidine;hydroiodide
SMILESCCn1nccc1[C@@H]1OCC[C@H]1C/N=C(\N)N(C)C.I
InChIInChI=1S/C13H23N5O.HI/c1-4-18-11(5-7-16-18)12-10(6-8-19-12)9-15-13(14)17(2)3;/h5,7,10,12H,4,6,8-9H2,1-3H3,(H2,14,15);1H/t10-,12+;/m0./s1
InChIKeyULEJDDBAJRSNRW-XOZOLZJESA-N
XLogP1.47
TPSA68.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-1,1-dimethylguanidine;hydroiodide?
The IUPAC name of 2-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-1,1-dimethylguanidine;hydroiodide (CID 120581718) is 2-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-1,1-dimethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-1,1-dimethylguanidine;hydroiodide?
The canonical SMILES for 2-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-1,1-dimethylguanidine;hydroiodide is CCn1nccc1[C@@H]1OCC[C@H]1C/N=C(\N)N(C)C.I.
What is the InChIKey of 2-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-1,1-dimethylguanidine;hydroiodide?
The InChIKey is ULEJDDBAJRSNRW-XOZOLZJESA-N. The full InChI is InChI=1S/C13H23N5O.HI/c1-4-18-11(5-7-16-18)12-10(6-8-19-12)9-15-13(14)17(2)3;/h5,7,10,12H,4,6,8-9H2,1-3H3,(H2,14,15);1H/t10-,12+;/m0./s1.
What are the key properties of 2-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-1,1-dimethylguanidine;hydroiodide?
2-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-1,1-dimethylguanidine;hydroiodide has a molecular weight of 393.27 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-1,1-dimethylguanidine;hydroiodide is sourced from PubChem (CID 120581718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).