3-(5-methyl-2-phenylpyrazol-3-yl)oxysulfonylbenzoic acid

C17H14N2O5S — CID 22696559

IUPAC3-(5-methyl-2-phenylpyrazol-3-yl)oxysulfonylbenzoic acid
SMILESCc1cc(OS(=O)(=O)c2cccc(C(=O)O)c2)n(-c2ccccc2)n1
InChIInChI=1S/C17H14N2O5S/c1-12-10-16(19(18-12)14-7-3-2-4-8-14)24-25(22,23)15-9-5-6-13(11-15)17(20)21/h2-11H,1H3,(H,20,21)
InChIKeyLZVBUAWKJCKLJS-UHFFFAOYSA-N
MW358.38 g/mol
LogP2.65
Rot. Bonds5

About 3-(5-methyl-2-phenylpyrazol-3-yl)oxysulfonylbenzoic acid

3-(5-methyl-2-phenylpyrazol-3-yl)oxysulfonylbenzoic acid (PubChem CID 22696559) has the molecular formula C17H14N2O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is 3-(5-methyl-2-phenylpyrazol-3-yl)oxysulfonylbenzoic acid.

Molecular Properties

Compound Name3-(5-methyl-2-phenylpyrazol-3-yl)oxysulfonylbenzoic acid
PubChem CID22696559
Molecular FormulaC17H14N2O5S
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Name3-(5-methyl-2-phenylpyrazol-3-yl)oxysulfonylbenzoic acid
SMILESCc1cc(OS(=O)(=O)c2cccc(C(=O)O)c2)n(-c2ccccc2)n1
InChIInChI=1S/C17H14N2O5S/c1-12-10-16(19(18-12)14-7-3-2-4-8-14)24-25(22,23)15-9-5-6-13(11-15)17(20)21/h2-11H,1H3,(H,20,21)
InChIKeyLZVBUAWKJCKLJS-UHFFFAOYSA-N
XLogP2.65
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2-phenylpyrazol-3-yl)oxysulfonylbenzoic acid?
The IUPAC name of 3-(5-methyl-2-phenylpyrazol-3-yl)oxysulfonylbenzoic acid (CID 22696559) is 3-(5-methyl-2-phenylpyrazol-3-yl)oxysulfonylbenzoic acid.
What is the SMILES notation for 3-(5-methyl-2-phenylpyrazol-3-yl)oxysulfonylbenzoic acid?
The canonical SMILES for 3-(5-methyl-2-phenylpyrazol-3-yl)oxysulfonylbenzoic acid is Cc1cc(OS(=O)(=O)c2cccc(C(=O)O)c2)n(-c2ccccc2)n1.
What is the InChIKey of 3-(5-methyl-2-phenylpyrazol-3-yl)oxysulfonylbenzoic acid?
The InChIKey is LZVBUAWKJCKLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5S/c1-12-10-16(19(18-12)14-7-3-2-4-8-14)24-25(22,23)15-9-5-6-13(11-15)17(20)21/h2-11H,1H3,(H,20,21).
What are the key properties of 3-(5-methyl-2-phenylpyrazol-3-yl)oxysulfonylbenzoic acid?
3-(5-methyl-2-phenylpyrazol-3-yl)oxysulfonylbenzoic acid has a molecular weight of 358.38 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2-phenylpyrazol-3-yl)oxysulfonylbenzoic acid is sourced from PubChem (CID 22696559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).