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

C22H22N4O5S — CID 2921447

IUPAC[3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)c2)cc1
InChIInChI=1S/C22H22N4O5S/c1-12-7-9-17(10-8-12)32(29,30)31-16-6-4-5-15(11-16)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)
InChIKeyXOCJZYWTWWWCRD-UHFFFAOYSA-N
MW454.51 g/mol
LogP2.59
Rot. Bonds6

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

[3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 2921447) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is [3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID2921447
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC Name[3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)c2)cc1
InChIInChI=1S/C22H22N4O5S/c1-12-7-9-17(10-8-12)32(29,30)31-16-6-4-5-15(11-16)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)
InChIKeyXOCJZYWTWWWCRD-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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Frequently Asked Questions

What is the IUPAC name of [3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methylbenzenesulfonate (CID 2921447) is [3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)c2)cc1.
What is the InChIKey of [3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is XOCJZYWTWWWCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-12-7-9-17(10-8-12)32(29,30)31-16-6-4-5-15(11-16)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 [3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methylbenzenesulfonate?
[3-[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 [3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 2921447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).