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

C22H22N4O5S — CID 2929122

IUPAC[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)cc2)cc1
InChIInChI=1S/C22H22N4O5S/c1-12-4-10-17(11-5-12)32(29,30)31-16-8-6-15(7-9-16)20(18-13(2)23-25-21(18)27)19-14(3)24-26-22(19)28/h4-11,20H,1-3H3,(H2,23,25,27)(H2,24,26,28)
InChIKeyWSCIVROXZRXLNP-UHFFFAOYSA-N
MW454.51 g/mol
LogP2.59
Rot. Bonds6

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

[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 2929122) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID2929122
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)cc2)cc1
InChIInChI=1S/C22H22N4O5S/c1-12-4-10-17(11-5-12)32(29,30)31-16-8-6-15(7-9-16)20(18-13(2)23-25-21(18)27)19-14(3)24-26-22(19)28/h4-11,20H,1-3H3,(H2,23,25,27)(H2,24,26,28)
InChIKeyWSCIVROXZRXLNP-UHFFFAOYSA-N
XLogP2.59
TPSA140.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.59
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
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 benzenesulfonate
CID 4313241
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] 4-methylbenzenesulfonate?
The IUPAC name of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methylbenzenesulfonate (CID 2929122) is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)cc2)cc1.
What is the InChIKey of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is WSCIVROXZRXLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-12-4-10-17(11-5-12)32(29,30)31-16-8-6-15(7-9-16)20(18-13(2)23-25-21(18)27)19-14(3)24-26-22(19)28/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]phenyl] 4-methylbenzenesulfonate?
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 454.51 g/mol, XLogP of 2.59, 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] 4-methylbenzenesulfonate is sourced from PubChem (CID 2929122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).