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

C21H20N4O5S — CID 4313241

IUPAC[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] benzenesulfonate
SMILESCc1[nH][nH]c(=O)c1C(c1ccc(OS(=O)(=O)c2ccccc2)cc1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C21H20N4O5S/c1-12-17(20(26)24-22-12)19(18-13(2)23-25-21(18)27)14-8-10-15(11-9-14)30-31(28,29)16-6-4-3-5-7-16/h3-11,19H,1-2H3,(H2,22,24,26)(H2,23,25,27)
InChIKeyRZFNULRJHSROCF-UHFFFAOYSA-N
MW440.48 g/mol
LogP2.28
Rot. Bonds6

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

[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] benzenesulfonate (PubChem CID 4313241) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] benzenesulfonate
PubChem CID4313241
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] benzenesulfonate
SMILESCc1[nH][nH]c(=O)c1C(c1ccc(OS(=O)(=O)c2ccccc2)cc1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C21H20N4O5S/c1-12-17(20(26)24-22-12)19(18-13(2)23-25-21(18)27)14-8-10-15(11-9-14)30-31(28,29)16-6-4-3-5-7-16/h3-11,19H,1-2H3,(H2,22,24,26)(H2,23,25,27)
InChIKeyRZFNULRJHSROCF-UHFFFAOYSA-N
XLogP2.28
TPSA140.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-fluorobenzenesulfonate
CID 2925862
3-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-methylbenzenesulfonate
CID 2921447
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-chlorobenzenesulfonate
CID 16262147
[4-[Bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] benzenesulfonate;hydrochloride
CID 163325566
[4-[Bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] benzenesulfonate;hydrochloride
CID 163325567
[4-[Bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] benzenesulfonate;hydrochloride
CID 163325568
[3-[Bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methylbenzenesulfonate;hydrochloride
CID 163325569

Frequently Asked Questions

What is the IUPAC name of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] benzenesulfonate?
The IUPAC name of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] benzenesulfonate (CID 4313241) is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] benzenesulfonate?
The canonical SMILES for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] benzenesulfonate is Cc1[nH][nH]c(=O)c1C(c1ccc(OS(=O)(=O)c2ccccc2)cc1)c1c(C)[nH][nH]c1=O.
What is the InChIKey of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] benzenesulfonate?
The InChIKey is RZFNULRJHSROCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-12-17(20(26)24-22-12)19(18-13(2)23-25-21(18)27)14-8-10-15(11-9-14)30-31(28,29)16-6-4-3-5-7-16/h3-11,19H,1-2H3,(H2,22,24,26)(H2,23,25,27).
What are the key properties of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] benzenesulfonate?
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] benzenesulfonate has a molecular weight of 440.48 g/mol, XLogP of 2.28, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 4313241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).