5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-sulfonoperoxoic acid

C10H10N2O5S — CID 91018201

IUPAC5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-sulfonoperoxoic acid
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1S(=O)(=O)OO
InChIInChI=1S/C10H10N2O5S/c1-7-9(18(15,16)17-14)10(13)12(11-7)8-5-3-2-4-6-8/h2-6,11,14H,1H3
InChIKeyMPKBVAIPIZHVPD-UHFFFAOYSA-N
MW270.27 g/mol
LogP0.65
Rot. Bonds3

About 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-sulfonoperoxoic acid

5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-sulfonoperoxoic acid (PubChem CID 91018201) has the molecular formula C10H10N2O5S and a molecular weight of 270.27 g/mol. Its IUPAC name is 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-sulfonoperoxoic acid.

Molecular Properties

Compound Name5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-sulfonoperoxoic acid
PubChem CID91018201
Molecular FormulaC10H10N2O5S
Molecular Weight270.27 g/mol
Exact Mass270.03
IUPAC Name5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-sulfonoperoxoic acid
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1S(=O)(=O)OO
InChIInChI=1S/C10H10N2O5S/c1-7-9(18(15,16)17-14)10(13)12(11-7)8-5-3-2-4-6-8/h2-6,11,14H,1H3
InChIKeyMPKBVAIPIZHVPD-UHFFFAOYSA-N
XLogP0.65
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 50.65
H-Bond Donors ≤ 52
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

2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propane-2-sulfonic acid
CID 156786601
5-methyl-4-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl]-2-phenyl-1H-pyrazol-3-one
CID 147475036
2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-sulfopropanoic acid
CID 57413643
tris(4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one);gadolinium
CID 158131704
5-methyl-4-[2-methyl-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propyl]-2-phenyl-1H-pyrazol-3-one
CID 11475141
(3Z)-2-amino-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)buta-1,3-diene-1,1,3-tricarbonitrile
CID 50885769
4,5-dimethyl-2-phenyl-1H-pyridazine-3,6-dione
CID 59448125
4-diethoxyphosphoryl-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 72947436
4-[(dimethylhydrazinylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 867753
4-[[6-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-2-pyridinyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 139229959
2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)isoindole-1,3-dione
CID 4556068
5-methyl-2-phenyl-4-(2-sulfanylethyl)-1H-pyrazol-3-one
CID 91083231

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-sulfonoperoxoic acid?
The IUPAC name of 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-sulfonoperoxoic acid (CID 91018201) is 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-sulfonoperoxoic acid.
What is the SMILES notation for 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-sulfonoperoxoic acid?
The canonical SMILES for 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-sulfonoperoxoic acid is Cc1[nH]n(-c2ccccc2)c(=O)c1S(=O)(=O)OO.
What is the InChIKey of 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-sulfonoperoxoic acid?
The InChIKey is MPKBVAIPIZHVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O5S/c1-7-9(18(15,16)17-14)10(13)12(11-7)8-5-3-2-4-6-8/h2-6,11,14H,1H3.
What are the key properties of 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-sulfonoperoxoic acid?
5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-sulfonoperoxoic acid has a molecular weight of 270.27 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-sulfonoperoxoic acid is sourced from PubChem (CID 91018201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).