sodium;hydride;1H-pyrazol-5-yl 3,5-dihydroxyhexaneperoxoate

C9H15N2NaO5 — CID 173186650

IUPACsodium;hydride;1H-pyrazol-5-yl 3,5-dihydroxyhexaneperoxoate
SMILESCC(O)CC(O)CC(=O)OOc1ccn[nH]1.[H-].[Na+]
InChIInChI=1S/C9H14N2O5.Na.H/c1-6(12)4-7(13)5-9(14)16-15-8-2-3-10-11-8;;/h2-3,6-7,12-13H,4-5H2,1H3,(H,10,11);;/q;+1;-1
InChIKeyQXMMZCADRHSZDL-UHFFFAOYSA-N
MW254.22 g/mol
LogP-3.11
Rot. Bonds6

About sodium;hydride;1H-pyrazol-5-yl 3,5-dihydroxyhexaneperoxoate

sodium;hydride;1H-pyrazol-5-yl 3,5-dihydroxyhexaneperoxoate (PubChem CID 173186650) has the molecular formula C9H15N2NaO5 and a molecular weight of 254.22 g/mol. Its IUPAC name is sodium;hydride;1H-pyrazol-5-yl 3,5-dihydroxyhexaneperoxoate.

Molecular Properties

Compound Namesodium;hydride;1H-pyrazol-5-yl 3,5-dihydroxyhexaneperoxoate
PubChem CID173186650
Molecular FormulaC9H15N2NaO5
Molecular Weight254.22 g/mol
Exact Mass254.09
IUPAC Namesodium;hydride;1H-pyrazol-5-yl 3,5-dihydroxyhexaneperoxoate
SMILESCC(O)CC(O)CC(=O)OOc1ccn[nH]1.[H-].[Na+]
InChIInChI=1S/C9H14N2O5.Na.H/c1-6(12)4-7(13)5-9(14)16-15-8-2-3-10-11-8;;/h2-3,6-7,12-13H,4-5H2,1H3,(H,10,11);;/q;+1;-1
InChIKeyQXMMZCADRHSZDL-UHFFFAOYSA-N
XLogP-3.11
TPSA104.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 5-3.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

sodium 3,5-dihydroxy-2-(1H-pyrazol-5-yloxy)hexanoate
CID 69582698
1H-pyrazol-5-yl 3,5-dihydroxyhexaneperoxoate
CID 87898519

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;1H-pyrazol-5-yl 3,5-dihydroxyhexaneperoxoate?
The IUPAC name of sodium;hydride;1H-pyrazol-5-yl 3,5-dihydroxyhexaneperoxoate (CID 173186650) is sodium;hydride;1H-pyrazol-5-yl 3,5-dihydroxyhexaneperoxoate.
What is the SMILES notation for sodium;hydride;1H-pyrazol-5-yl 3,5-dihydroxyhexaneperoxoate?
The canonical SMILES for sodium;hydride;1H-pyrazol-5-yl 3,5-dihydroxyhexaneperoxoate is CC(O)CC(O)CC(=O)OOc1ccn[nH]1.[H-].[Na+].
What is the InChIKey of sodium;hydride;1H-pyrazol-5-yl 3,5-dihydroxyhexaneperoxoate?
The InChIKey is QXMMZCADRHSZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O5.Na.H/c1-6(12)4-7(13)5-9(14)16-15-8-2-3-10-11-8;;/h2-3,6-7,12-13H,4-5H2,1H3,(H,10,11);;/q;+1;-1.
What are the key properties of sodium;hydride;1H-pyrazol-5-yl 3,5-dihydroxyhexaneperoxoate?
sodium;hydride;1H-pyrazol-5-yl 3,5-dihydroxyhexaneperoxoate has a molecular weight of 254.22 g/mol, XLogP of -3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;1H-pyrazol-5-yl 3,5-dihydroxyhexaneperoxoate is sourced from PubChem (CID 173186650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).