2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propane-2-sulfonic acid

C13H16N2O4S — CID 156786601

IUPAC2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propane-2-sulfonic acid
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(C)(C)S(=O)(=O)O
InChIInChI=1S/C13H16N2O4S/c1-9-11(13(2,3)20(17,18)19)12(16)15(14-9)10-7-5-4-6-8-10/h4-8,14H,1-3H3,(H,17,18,19)
InChIKeyRLJPMYFLNVVFOD-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.60
Rot. Bonds3

About 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propane-2-sulfonic acid

2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propane-2-sulfonic acid (PubChem CID 156786601) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propane-2-sulfonic acid.

Molecular Properties

Compound Name2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propane-2-sulfonic acid
PubChem CID156786601
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propane-2-sulfonic acid
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(C)(C)S(=O)(=O)O
InChIInChI=1S/C13H16N2O4S/c1-9-11(13(2,3)20(17,18)19)12(16)15(14-9)10-7-5-4-6-8-10/h4-8,14H,1-3H3,(H,17,18,19)
InChIKeyRLJPMYFLNVVFOD-UHFFFAOYSA-N
XLogP1.60
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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-3-oxo-2-phenyl-1H-pyrazole-4-sulfonoperoxoic acid
CID 91018201
methyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate
CID 57362468
5-methyl-4-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl]-2-phenyl-1H-pyrazol-3-one
CID 147475036
4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 123534683
3,3-dimethyl-N-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)butanamide
CID 99782948
5-methyl-4-[N-[2-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazol-3-one
CID 3641993
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
4-[2-(3-acetylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3333524
(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

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propane-2-sulfonic acid?
The IUPAC name of 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propane-2-sulfonic acid (CID 156786601) is 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propane-2-sulfonic acid.
What is the SMILES notation for 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propane-2-sulfonic acid?
The canonical SMILES for 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propane-2-sulfonic acid is Cc1[nH]n(-c2ccccc2)c(=O)c1C(C)(C)S(=O)(=O)O.
What is the InChIKey of 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propane-2-sulfonic acid?
The InChIKey is RLJPMYFLNVVFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-9-11(13(2,3)20(17,18)19)12(16)15(14-9)10-7-5-4-6-8-10/h4-8,14H,1-3H3,(H,17,18,19).
What are the key properties of 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propane-2-sulfonic acid?
2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propane-2-sulfonic acid has a molecular weight of 296.35 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propane-2-sulfonic acid is sourced from PubChem (CID 156786601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).