5-oxo-4-phenylpyrazole-3-sulfonic acid;stilbene

C23H18N2O4S — CID 173422601

IUPAC5-oxo-4-phenylpyrazole-3-sulfonic acid;stilbene
SMILESC(=Cc1ccccc1)c1ccccc1.O=C1N=NC(S(=O)(=O)O)=C1c1ccccc1
InChIInChI=1S/C14H12.C9H6N2O4S/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;12-8-7(6-4-2-1-3-5-6)9(11-10-8)16(13,14)15/h1-12H;1-5H,(H,13,14,15)
InChIKeyPQNIPVOBMQEHIK-UHFFFAOYSA-N
MW418.47 g/mol
LogP5.09
Rot. Bonds4

About 5-oxo-4-phenylpyrazole-3-sulfonic acid;stilbene

5-oxo-4-phenylpyrazole-3-sulfonic acid;stilbene (PubChem CID 173422601) has the molecular formula C23H18N2O4S and a molecular weight of 418.47 g/mol. Its IUPAC name is 5-oxo-4-phenylpyrazole-3-sulfonic acid;stilbene.

Molecular Properties

Compound Name5-oxo-4-phenylpyrazole-3-sulfonic acid;stilbene
PubChem CID173422601
Molecular FormulaC23H18N2O4S
Molecular Weight418.47 g/mol
Exact Mass418.10
IUPAC Name5-oxo-4-phenylpyrazole-3-sulfonic acid;stilbene
SMILESC(=Cc1ccccc1)c1ccccc1.O=C1N=NC(S(=O)(=O)O)=C1c1ccccc1
InChIInChI=1S/C14H12.C9H6N2O4S/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;12-8-7(6-4-2-1-3-5-6)9(11-10-8)16(13,14)15/h1-12H;1-5H,(H,13,14,15)
InChIKeyPQNIPVOBMQEHIK-UHFFFAOYSA-N
XLogP5.09
TPSA96.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

stilbene;sulfuric acid
CID 67612140
2-[(E)-2-phenylethenyl]azulene
CID 12674002
2-[2-[4-[4-(2-phenylethenyl)phenyl]phenyl]ethenyl]benzenesulfonic acid
CID 58971886
2-(2-phenylethenyl)-5-[4-(2-phenylethenyl)-3-sulfophenyl]benzenesulfonic acid
CID 54472586
CID 161089433
CID 161089433
1-(2-phenylethenyl)-4-[4-(2-phenylethenyl)phenoxy]benzene;sulfuric acid
CID 172784219
stilbene;triazol-4-one
CID 67742152
CID 158166559
CID 158166559
hydride;2-phenylethenesulfonic acid;rubidium(1+)
CID 173085855
CID 159387083
CID 159387083
2,6-diphenyl-4-[(E)-2-phenylethenyl]pyridine
CID 164669085
5-(2-phenylethenyl)triazol-4-one
CID 57026228

Frequently Asked Questions

What is the IUPAC name of 5-oxo-4-phenylpyrazole-3-sulfonic acid;stilbene?
The IUPAC name of 5-oxo-4-phenylpyrazole-3-sulfonic acid;stilbene (CID 173422601) is 5-oxo-4-phenylpyrazole-3-sulfonic acid;stilbene.
What is the SMILES notation for 5-oxo-4-phenylpyrazole-3-sulfonic acid;stilbene?
The canonical SMILES for 5-oxo-4-phenylpyrazole-3-sulfonic acid;stilbene is C(=Cc1ccccc1)c1ccccc1.O=C1N=NC(S(=O)(=O)O)=C1c1ccccc1.
What is the InChIKey of 5-oxo-4-phenylpyrazole-3-sulfonic acid;stilbene?
The InChIKey is PQNIPVOBMQEHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12.C9H6N2O4S/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;12-8-7(6-4-2-1-3-5-6)9(11-10-8)16(13,14)15/h1-12H;1-5H,(H,13,14,15).
What are the key properties of 5-oxo-4-phenylpyrazole-3-sulfonic acid;stilbene?
5-oxo-4-phenylpyrazole-3-sulfonic acid;stilbene has a molecular weight of 418.47 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-4-phenylpyrazole-3-sulfonic acid;stilbene is sourced from PubChem (CID 173422601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).