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

C13H23N5O — CID 120581719

IUPAC2-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-1,1-dimethylguanidine
SMILESCCn1nccc1[C@@H]1OCC[C@H]1C/N=C(\N)N(C)C
InChIInChI=1S/C13H23N5O/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)/t10-,12+/m0/s1
InChIKeyKHXMZDSNKUQWMH-CMPLNLGQSA-N
MW265.36 g/mol
LogP0.86
Rot. Bonds4

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

2-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-1,1-dimethylguanidine (PubChem CID 120581719) has the molecular formula C13H23N5O and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-1,1-dimethylguanidine
PubChem CID120581719
Molecular FormulaC13H23N5O
Molecular Weight265.36 g/mol
Exact Mass265.19
IUPAC Name2-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-1,1-dimethylguanidine
SMILESCCn1nccc1[C@@H]1OCC[C@H]1C/N=C(\N)N(C)C
InChIInChI=1S/C13H23N5O/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)/t10-,12+/m0/s1
InChIKeyKHXMZDSNKUQWMH-CMPLNLGQSA-N
XLogP0.86
TPSA68.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 50.86
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'}

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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?
The IUPAC name of 2-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-1,1-dimethylguanidine (CID 120581719) is 2-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-1,1-dimethylguanidine?
The canonical SMILES for 2-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-1,1-dimethylguanidine is CCn1nccc1[C@@H]1OCC[C@H]1C/N=C(\N)N(C)C.
What is the InChIKey of 2-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-1,1-dimethylguanidine?
The InChIKey is KHXMZDSNKUQWMH-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H23N5O/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)/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?
2-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-1,1-dimethylguanidine has a molecular weight of 265.36 g/mol, XLogP of 0.86, 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 is sourced from PubChem (CID 120581719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).