(1S)-1-(1-methylpyrazol-4-yl)peroxyethanol

C6H10N2O3 — CID 129182598

IUPAC(1S)-1-(1-methylpyrazol-4-yl)peroxyethanol
SMILESC[C@@H](O)OOc1cnn(C)c1
InChIInChI=1S/C6H10N2O3/c1-5(9)10-11-6-3-7-8(2)4-6/h3-5,9H,1-2H3/t5-/m0/s1
InChIKeyIUUMWURSCGFNCB-YFKPBYRVSA-N
MW158.16 g/mol
LogP0.07
Rot. Bonds3

About (1S)-1-(1-methylpyrazol-4-yl)peroxyethanol

(1S)-1-(1-methylpyrazol-4-yl)peroxyethanol (PubChem CID 129182598) has the molecular formula C6H10N2O3 and a molecular weight of 158.16 g/mol. Its IUPAC name is (1S)-1-(1-methylpyrazol-4-yl)peroxyethanol.

Molecular Properties

Compound Name(1S)-1-(1-methylpyrazol-4-yl)peroxyethanol
PubChem CID129182598
Molecular FormulaC6H10N2O3
Molecular Weight158.16 g/mol
Exact Mass158.07
IUPAC Name(1S)-1-(1-methylpyrazol-4-yl)peroxyethanol
SMILESC[C@@H](O)OOc1cnn(C)c1
InChIInChI=1S/C6H10N2O3/c1-5(9)10-11-6-3-7-8(2)4-6/h3-5,9H,1-2H3/t5-/m0/s1
InChIKeyIUUMWURSCGFNCB-YFKPBYRVSA-N
XLogP0.07
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-methylpyrazol-4-yl) (2R)-2-hydroxypropanoate
CID 130670080
N-methyl-2-(1-methylpyrazol-4-yl)oxypropanamide
CID 116793988
(1-methylpyrazol-4-yl) 2,2-difluoroacetate
CID 130634542
1-methyl-4-(1-phenylethoxy)pyrazole
CID 116794115
2-fluoro-2-(1-methylpyrazol-4-yl)oxyacetic acid
CID 116792176
2-(1-methylpyrazol-4-yl)oxy-1-phenylethanol
CID 116793212
1-[3-chloro-4-(1-methylpyrazol-4-yl)oxyphenyl]ethanol
CID 116793012
(1R)-1-[3-chloro-4-(1-methylpyrazol-4-yl)oxyphenyl]ethanol
CID 104893471
1-[4-(1-methylpyrazol-4-yl)oxyphenyl]ethanamine
CID 116792884
1-methyl-4-[2-(2-methylpropoxy)ethoxy]pyrazole
CID 106458443
1-methyl-4-(methylsulfonylmethoxy)pyrazole
CID 21465519
2-methyl-1-(1-methylpyrazol-4-yl)butan-1-ol
CID 61088216

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1-methylpyrazol-4-yl)peroxyethanol?
The IUPAC name of (1S)-1-(1-methylpyrazol-4-yl)peroxyethanol (CID 129182598) is (1S)-1-(1-methylpyrazol-4-yl)peroxyethanol.
What is the SMILES notation for (1S)-1-(1-methylpyrazol-4-yl)peroxyethanol?
The canonical SMILES for (1S)-1-(1-methylpyrazol-4-yl)peroxyethanol is C[C@@H](O)OOc1cnn(C)c1.
What is the InChIKey of (1S)-1-(1-methylpyrazol-4-yl)peroxyethanol?
The InChIKey is IUUMWURSCGFNCB-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H10N2O3/c1-5(9)10-11-6-3-7-8(2)4-6/h3-5,9H,1-2H3/t5-/m0/s1.
What are the key properties of (1S)-1-(1-methylpyrazol-4-yl)peroxyethanol?
(1S)-1-(1-methylpyrazol-4-yl)peroxyethanol has a molecular weight of 158.16 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1-methylpyrazol-4-yl)peroxyethanol is sourced from PubChem (CID 129182598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).