sodium 4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonate

C21H17N2NaO3S — CID 23669604

IUPACsodium 4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1.[Na+]
InChIInChI=1S/C21H18N2O3S.Na/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);/q;+1/p-1
InChIKeyPQYYIQJGKUGBAV-UHFFFAOYSA-M
MW400.44 g/mol
LogP0.95
Rot. Bonds4

About sodium 4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonate

sodium 4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonate (PubChem CID 23669604) has the molecular formula C21H17N2NaO3S and a molecular weight of 400.44 g/mol. Its IUPAC name is sodium 4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonate.

Molecular Properties

Compound Namesodium 4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonate
PubChem CID23669604
Molecular FormulaC21H17N2NaO3S
Molecular Weight400.44 g/mol
Exact Mass400.09
IUPAC Namesodium 4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1.[Na+]
InChIInChI=1S/C21H18N2O3S.Na/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);/q;+1/p-1
InChIKeyPQYYIQJGKUGBAV-UHFFFAOYSA-M
XLogP0.95
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium 4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonate 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 sodium 4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonate?
The IUPAC name of sodium 4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonate (CID 23669604) is sodium 4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonate.
What is the SMILES notation for sodium 4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonate?
The canonical SMILES for sodium 4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonate is O=S(=O)([O-])c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1.[Na+].
What is the InChIKey of sodium 4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonate?
The InChIKey is PQYYIQJGKUGBAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18N2O3S.Na/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);/q;+1/p-1.
What are the key properties of sodium 4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonate?
sodium 4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonate has a molecular weight of 400.44 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)benzenesulfonate is sourced from PubChem (CID 23669604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).