4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonic acid

C21H18N2O3S — CID 2837484

IUPAC4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1
InChIInChI=1S/C21H18N2O3S/c24-27(25,26)19-13-11-18(12-14-19)23-21(17-9-5-2-6-10-17)15-20(22-23)16-7-3-1-4-8-16/h1-14,21H,15H2,(H,24,25,26)
InChIKeyYWAOCPLEJJCYHC-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.29
Rot. Bonds4

About 4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonic acid

4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonic acid (PubChem CID 2837484) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonic acid
PubChem CID2837484
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1
InChIInChI=1S/C21H18N2O3S/c24-27(25,26)19-13-11-18(12-14-19)23-21(17-9-5-2-6-10-17)15-20(22-23)16-7-3-1-4-8-16/h1-14,21H,15H2,(H,24,25,26)
InChIKeyYWAOCPLEJJCYHC-UHFFFAOYSA-N
XLogP4.29
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonic acid?
The IUPAC name of 4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonic acid (CID 2837484) is 4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonic acid?
The canonical SMILES for 4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonic acid is O=S(=O)(O)c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1.
What is the InChIKey of 4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonic acid?
The InChIKey is YWAOCPLEJJCYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c24-27(25,26)19-13-11-18(12-14-19)23-21(17-9-5-2-6-10-17)15-20(22-23)16-7-3-1-4-8-16/h1-14,21H,15H2,(H,24,25,26).
What are the key properties of 4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonic acid?
4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonic acid has a molecular weight of 378.45 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonic acid is sourced from PubChem (CID 2837484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).