[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] benzenesulfonate

C23H24N4O6S — CID 2930458

IUPAC[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] benzenesulfonate
SMILESCCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H24N4O6S/c1-4-32-18-12-15(10-11-17(18)33-34(30,31)16-8-6-5-7-9-16)21(19-13(2)24-26-22(19)28)20-14(3)25-27-23(20)29/h5-12,21H,4H2,1-3H3,(H2,24,26,28)(H2,25,27,29)
InChIKeyLFVIVRYHSVBVAI-UHFFFAOYSA-N
MW484.53 g/mol
LogP2.68
Rot. Bonds8

About [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] benzenesulfonate

[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] benzenesulfonate (PubChem CID 2930458) has the molecular formula C23H24N4O6S and a molecular weight of 484.53 g/mol. Its IUPAC name is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] benzenesulfonate
PubChem CID2930458
Molecular FormulaC23H24N4O6S
Molecular Weight484.53 g/mol
Exact Mass484.14
IUPAC Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] benzenesulfonate
SMILESCCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H24N4O6S/c1-4-32-18-12-15(10-11-17(18)33-34(30,31)16-8-6-5-7-9-16)21(19-13(2)24-26-22(19)28)20-14(3)25-27-23(20)29/h5-12,21H,4H2,1-3H3,(H2,24,26,28)(H2,25,27,29)
InChIKeyLFVIVRYHSVBVAI-UHFFFAOYSA-N
XLogP2.68
TPSA149.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 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 [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] benzenesulfonate?
The IUPAC name of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] benzenesulfonate (CID 2930458) is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] benzenesulfonate.
What is the SMILES notation for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] benzenesulfonate?
The canonical SMILES for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] benzenesulfonate is CCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] benzenesulfonate?
The InChIKey is LFVIVRYHSVBVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O6S/c1-4-32-18-12-15(10-11-17(18)33-34(30,31)16-8-6-5-7-9-16)21(19-13(2)24-26-22(19)28)20-14(3)25-27-23(20)29/h5-12,21H,4H2,1-3H3,(H2,24,26,28)(H2,25,27,29).
What are the key properties of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] benzenesulfonate?
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] benzenesulfonate has a molecular weight of 484.53 g/mol, XLogP of 2.68, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] benzenesulfonate is sourced from PubChem (CID 2930458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).