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

C13H14N2O6S — CID 57413643

IUPAC2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-sulfopropanoic acid
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(C)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C13H14N2O6S/c1-8-10(13(2,12(17)18)22(19,20)21)11(16)15(14-8)9-6-4-3-5-7-9/h3-7,14H,1-2H3,(H,17,18)(H,19,20,21)
InChIKeyMGADAZAWFPPASE-UHFFFAOYSA-N
MW326.33 g/mol
LogP0.66
Rot. Bonds4

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

2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-sulfopropanoic acid (PubChem CID 57413643) has the molecular formula C13H14N2O6S and a molecular weight of 326.33 g/mol. Its IUPAC name is 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-sulfopropanoic acid.

Molecular Properties

Compound Name2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-sulfopropanoic acid
PubChem CID57413643
Molecular FormulaC13H14N2O6S
Molecular Weight326.33 g/mol
Exact Mass326.06
IUPAC Name2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-sulfopropanoic acid
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(C)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C13H14N2O6S/c1-8-10(13(2,12(17)18)22(19,20)21)11(16)15(14-8)9-6-4-3-5-7-9/h3-7,14H,1-2H3,(H,17,18)(H,19,20,21)
InChIKeyMGADAZAWFPPASE-UHFFFAOYSA-N
XLogP0.66
TPSA129.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-sulfopropanoic acid?
The IUPAC name of 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-sulfopropanoic acid (CID 57413643) is 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-sulfopropanoic acid.
What is the SMILES notation for 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-sulfopropanoic acid?
The canonical SMILES for 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-sulfopropanoic acid is Cc1[nH]n(-c2ccccc2)c(=O)c1C(C)(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-sulfopropanoic acid?
The InChIKey is MGADAZAWFPPASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6S/c1-8-10(13(2,12(17)18)22(19,20)21)11(16)15(14-8)9-6-4-3-5-7-9/h3-7,14H,1-2H3,(H,17,18)(H,19,20,21).
What are the key properties of 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-sulfopropanoic acid?
2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-sulfopropanoic acid has a molecular weight of 326.33 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-sulfopropanoic acid is sourced from PubChem (CID 57413643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).