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

C24H26N4O6S — CID 2928113

IUPAC[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H26N4O6S/c1-5-33-19-12-16(8-11-18(19)34-35(31,32)17-9-6-13(2)7-10-17)22(20-14(3)25-27-23(20)29)21-15(4)26-28-24(21)30/h6-12,22H,5H2,1-4H3,(H2,25,27,29)(H2,26,28,30)
InChIKeyQCDJENTUMCYGBV-UHFFFAOYSA-N
MW498.56 g/mol
LogP2.99
Rot. Bonds8

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

[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 2928113) has the molecular formula C24H26N4O6S and a molecular weight of 498.56 g/mol. Its IUPAC name is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
PubChem CID2928113
Molecular FormulaC24H26N4O6S
Molecular Weight498.56 g/mol
Exact Mass498.16
IUPAC Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H26N4O6S/c1-5-33-19-12-16(8-11-18(19)34-35(31,32)17-9-6-13(2)7-10-17)22(20-14(3)25-27-23(20)29)21-15(4)26-28-24(21)30/h6-12,22H,5H2,1-4H3,(H2,25,27,29)(H2,26,28,30)
InChIKeyQCDJENTUMCYGBV-UHFFFAOYSA-N
XLogP2.99
TPSA149.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-ethoxy-4-hydroxyphenyl)(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-1H-pyrazol-5-ol
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]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
4,4'-[(4-isopropoxy-3-methoxyphenyl)methylene]bis(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 3-methylbenzoate
CID 2916403
4-(3,4-Dimethoxyphenyl)-6-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one
CID 71570506
6-(3,4-Dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one
CID 71570659
4,4'-({3-ethoxy-4-[(4-fluorobenzyl)oxy]phenyl}methanediyl)bis(3-methyl-1H-pyrazol-5-ol)
CID 4680654

Frequently Asked Questions

What is the IUPAC name of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate (CID 2928113) is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate is CCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is QCDJENTUMCYGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6S/c1-5-33-19-12-16(8-11-18(19)34-35(31,32)17-9-6-13(2)7-10-17)22(20-14(3)25-27-23(20)29)21-15(4)26-28-24(21)30/h6-12,22H,5H2,1-4H3,(H2,25,27,29)(H2,26,28,30).
What are the key properties of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate?
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 498.56 g/mol, XLogP of 2.99, 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] 4-methylbenzenesulfonate is sourced from PubChem (CID 2928113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).