1H-pyrazol-5-yl 3,5-dihydroxyhexaneperoxoate

C9H14N2O5 — CID 87898519

IUPAC1H-pyrazol-5-yl 3,5-dihydroxyhexaneperoxoate
SMILESCC(O)CC(O)CC(=O)OOc1ccn[nH]1
InChIInChI=1S/C9H14N2O5/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)
InChIKeyVCSABMOVFCOWMW-UHFFFAOYSA-N
MW230.22 g/mol
LogP-0.23
Rot. Bonds6

About 1H-pyrazol-5-yl 3,5-dihydroxyhexaneperoxoate

1H-pyrazol-5-yl 3,5-dihydroxyhexaneperoxoate (PubChem CID 87898519) has the molecular formula C9H14N2O5 and a molecular weight of 230.22 g/mol. Its IUPAC name is 1H-pyrazol-5-yl 3,5-dihydroxyhexaneperoxoate.

Molecular Properties

Compound Name1H-pyrazol-5-yl 3,5-dihydroxyhexaneperoxoate
PubChem CID87898519
Molecular FormulaC9H14N2O5
Molecular Weight230.22 g/mol
Exact Mass230.09
IUPAC Name1H-pyrazol-5-yl 3,5-dihydroxyhexaneperoxoate
SMILESCC(O)CC(O)CC(=O)OOc1ccn[nH]1
InChIInChI=1S/C9H14N2O5/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)
InChIKeyVCSABMOVFCOWMW-UHFFFAOYSA-N
XLogP-0.23
TPSA104.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-0.23
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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Frequently Asked Questions

What is the IUPAC name of 1H-pyrazol-5-yl 3,5-dihydroxyhexaneperoxoate?
The IUPAC name of 1H-pyrazol-5-yl 3,5-dihydroxyhexaneperoxoate (CID 87898519) is 1H-pyrazol-5-yl 3,5-dihydroxyhexaneperoxoate.
What is the SMILES notation for 1H-pyrazol-5-yl 3,5-dihydroxyhexaneperoxoate?
The canonical SMILES for 1H-pyrazol-5-yl 3,5-dihydroxyhexaneperoxoate is CC(O)CC(O)CC(=O)OOc1ccn[nH]1.
What is the InChIKey of 1H-pyrazol-5-yl 3,5-dihydroxyhexaneperoxoate?
The InChIKey is VCSABMOVFCOWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O5/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).
What are the key properties of 1H-pyrazol-5-yl 3,5-dihydroxyhexaneperoxoate?
1H-pyrazol-5-yl 3,5-dihydroxyhexaneperoxoate has a molecular weight of 230.22 g/mol, XLogP of -0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazol-5-yl 3,5-dihydroxyhexaneperoxoate is sourced from PubChem (CID 87898519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).