3-phenyl-4-phenylmethoxy-1H-pyrazole-5-sulfonic acid

C16H14N2O4S — CID 175412253

IUPAC3-phenyl-4-phenylmethoxy-1H-pyrazole-5-sulfonic acid
SMILESO=S(=O)(O)c1[nH]nc(-c2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C16H14N2O4S/c19-23(20,21)16-15(22-11-12-7-3-1-4-8-12)14(17-18-16)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,18)(H,19,20,21)
InChIKeyLIBIQGMHBWWRCX-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.90
Rot. Bonds5

About 3-phenyl-4-phenylmethoxy-1H-pyrazole-5-sulfonic acid

3-phenyl-4-phenylmethoxy-1H-pyrazole-5-sulfonic acid (PubChem CID 175412253) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is 3-phenyl-4-phenylmethoxy-1H-pyrazole-5-sulfonic acid.

Molecular Properties

Compound Name3-phenyl-4-phenylmethoxy-1H-pyrazole-5-sulfonic acid
PubChem CID175412253
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Name3-phenyl-4-phenylmethoxy-1H-pyrazole-5-sulfonic acid
SMILESO=S(=O)(O)c1[nH]nc(-c2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C16H14N2O4S/c19-23(20,21)16-15(22-11-12-7-3-1-4-8-12)14(17-18-16)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,18)(H,19,20,21)
InChIKeyLIBIQGMHBWWRCX-UHFFFAOYSA-N
XLogP2.90
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-phenyl-4-phenylmethoxy-1H-pyrazole-5-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-phenylmethoxy-1H-pyrazole-5-sulfonic acid?
The IUPAC name of 3-phenyl-4-phenylmethoxy-1H-pyrazole-5-sulfonic acid (CID 175412253) is 3-phenyl-4-phenylmethoxy-1H-pyrazole-5-sulfonic acid.
What is the SMILES notation for 3-phenyl-4-phenylmethoxy-1H-pyrazole-5-sulfonic acid?
The canonical SMILES for 3-phenyl-4-phenylmethoxy-1H-pyrazole-5-sulfonic acid is O=S(=O)(O)c1[nH]nc(-c2ccccc2)c1OCc1ccccc1.
What is the InChIKey of 3-phenyl-4-phenylmethoxy-1H-pyrazole-5-sulfonic acid?
The InChIKey is LIBIQGMHBWWRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c19-23(20,21)16-15(22-11-12-7-3-1-4-8-12)14(17-18-16)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,18)(H,19,20,21).
What are the key properties of 3-phenyl-4-phenylmethoxy-1H-pyrazole-5-sulfonic acid?
3-phenyl-4-phenylmethoxy-1H-pyrazole-5-sulfonic acid has a molecular weight of 330.37 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-phenylmethoxy-1H-pyrazole-5-sulfonic acid is sourced from PubChem (CID 175412253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).