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

C23H24N4O6S — CID 2915028

IUPAC[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H24N4O6S/c1-12-5-8-16(9-6-12)34(30,31)33-17-10-7-15(11-18(17)32-4)21(19-13(2)24-26-22(19)28)20-14(3)25-27-23(20)29/h5-11,21H,1-4H3,(H2,24,26,28)(H2,25,27,29)
InChIKeyKEURXGXXXHDSIW-UHFFFAOYSA-N
MW484.53 g/mol
LogP2.60
Rot. Bonds7

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

[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 2915028) 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-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
PubChem CID2915028
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-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H24N4O6S/c1-12-5-8-16(9-6-12)34(30,31)33-17-10-7-15(11-18(17)32-4)21(19-13(2)24-26-22(19)28)20-14(3)25-27-23(20)29/h5-11,21H,1-4H3,(H2,24,26,28)(H2,25,27,29)
InChIKeyKEURXGXXXHDSIW-UHFFFAOYSA-N
XLogP2.60
TPSA149.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 52.60
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] 4-methylbenzenesulfonate?
The IUPAC name of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (CID 2915028) is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is COc1cc(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-methoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is KEURXGXXXHDSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O6S/c1-12-5-8-16(9-6-12)34(30,31)33-17-10-7-15(11-18(17)32-4)21(19-13(2)24-26-22(19)28)20-14(3)25-27-23(20)29/h5-11,21H,1-4H3,(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-methoxyphenyl] 4-methylbenzenesulfonate?
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 484.53 g/mol, XLogP of 2.60, 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] 4-methylbenzenesulfonate is sourced from PubChem (CID 2915028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).