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

C23H25ClN4O6S — CID 163325568

IUPAC[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] benzenesulfonate;hydrochloride
SMILESCCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OS(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C23H24N4O6S.ClH/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);1H
InChIKeyZAGWNEHTPKHCKM-UHFFFAOYSA-N
MW521.00 g/mol
LogP3.10
Rot. Bonds8

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

[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] benzenesulfonate;hydrochloride (PubChem CID 163325568) has the molecular formula C23H25ClN4O6S and a molecular weight of 521.00 g/mol. Its IUPAC name is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] benzenesulfonate;hydrochloride.

Molecular Properties

Compound Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] benzenesulfonate;hydrochloride
PubChem CID163325568
Molecular FormulaC23H25ClN4O6S
Molecular Weight521.00 g/mol
Exact Mass520.12
IUPAC Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] benzenesulfonate;hydrochloride
SMILESCCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OS(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C23H24N4O6S.ClH/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);1H
InChIKeyZAGWNEHTPKHCKM-UHFFFAOYSA-N
XLogP3.10
TPSA149.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.00
LogP ≤ 53.10
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;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

4-[(3-Ethoxy-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3154563
4-Methylbenzenesulfonic acid [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] ester
CID 2915028
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-ethoxyphenyl 4-methylbenzenesulfonate
CID 2928113
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-methylbenzenesulfonate
CID 2929122
Benzenesulfonic acid [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] ester
CID 2929691
Benzenesulfonic acid [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] ester
CID 2930458
4-[(5-Hydroxy-3-methyl-1H-pyrazol-4-YL)[3-methoxy-4-(propan-2-yloxy)phenyl]methyl]-3-methyl-1H-pyrazol-5-OL
CID 2939491
4,4'-[(3,4-diethoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 3152418
4-[(4-Ethoxy-3-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3774739
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl 2-fluorobenzoate
CID 2914381
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl 3-methylbenzoate
CID 2916403
4-(3,4-Dimethoxyphenyl)-6-phenyl-1,2,4,5-tetrahydroindazol-3-one
CID 71570206

Frequently Asked Questions

What is the IUPAC name of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] benzenesulfonate;hydrochloride?
The IUPAC name of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] benzenesulfonate;hydrochloride (CID 163325568) is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] benzenesulfonate;hydrochloride.
What is the SMILES notation for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] benzenesulfonate;hydrochloride?
The canonical SMILES for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] benzenesulfonate;hydrochloride is CCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OS(=O)(=O)c1ccccc1.Cl.
What is the InChIKey of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] benzenesulfonate;hydrochloride?
The InChIKey is ZAGWNEHTPKHCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O6S.ClH/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);1H.
What are the key properties of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] benzenesulfonate;hydrochloride?
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] benzenesulfonate;hydrochloride has a molecular weight of 521.00 g/mol, XLogP of 3.10, 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;hydrochloride is sourced from PubChem (CID 163325568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).