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

C22H22N4O6S — CID 2929691

IUPAC[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] benzenesulfonate
SMILESCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H22N4O6S/c1-12-18(21(27)25-23-12)20(19-13(2)24-26-22(19)28)14-9-10-16(17(11-14)31-3)32-33(29,30)15-7-5-4-6-8-15/h4-11,20H,1-3H3,(H2,23,25,27)(H2,24,26,28)
InChIKeySCHQSZIZNBCSEJ-UHFFFAOYSA-N
MW470.51 g/mol
LogP2.29
Rot. Bonds7

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

[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] benzenesulfonate (PubChem CID 2929691) has the molecular formula C22H22N4O6S and a molecular weight of 470.51 g/mol. Its IUPAC name is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] benzenesulfonate
PubChem CID2929691
Molecular FormulaC22H22N4O6S
Molecular Weight470.51 g/mol
Exact Mass470.13
IUPAC Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] benzenesulfonate
SMILESCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H22N4O6S/c1-12-18(21(27)25-23-12)20(19-13(2)24-26-22(19)28)14-9-10-16(17(11-14)31-3)32-33(29,30)15-7-5-4-6-8-15/h4-11,20H,1-3H3,(H2,23,25,27)(H2,24,26,28)
InChIKeySCHQSZIZNBCSEJ-UHFFFAOYSA-N
XLogP2.29
TPSA149.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 52.29
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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Frequently Asked Questions

What is the IUPAC name of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] benzenesulfonate?
The IUPAC name of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] benzenesulfonate (CID 2929691) is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] benzenesulfonate.
What is the SMILES notation for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] benzenesulfonate?
The canonical SMILES for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] benzenesulfonate is COc1cc(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-methoxyphenyl] benzenesulfonate?
The InChIKey is SCHQSZIZNBCSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6S/c1-12-18(21(27)25-23-12)20(19-13(2)24-26-22(19)28)14-9-10-16(17(11-14)31-3)32-33(29,30)15-7-5-4-6-8-15/h4-11,20H,1-3H3,(H2,23,25,27)(H2,24,26,28).
What are the key properties of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] benzenesulfonate?
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] benzenesulfonate has a molecular weight of 470.51 g/mol, XLogP of 2.29, 7 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-methoxyphenyl] benzenesulfonate is sourced from PubChem (CID 2929691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).