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

C21H21ClN4O5S — CID 163325566

IUPAC[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] benzenesulfonate;hydrochloride
SMILESCc1[nH][nH]c(=O)c1C(c1ccc(OS(=O)(=O)c2ccccc2)cc1)c1c(C)[nH][nH]c1=O.Cl
InChIInChI=1S/C21H20N4O5S.ClH/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);1H
InChIKeyRWXBIBUQNWZROI-UHFFFAOYSA-N
MW476.94 g/mol
LogP2.71
Rot. Bonds6

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

[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] benzenesulfonate;hydrochloride (PubChem CID 163325566) has the molecular formula C21H21ClN4O5S and a molecular weight of 476.94 g/mol. Its IUPAC name is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] benzenesulfonate;hydrochloride.

Molecular Properties

Compound Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] benzenesulfonate;hydrochloride
PubChem CID163325566
Molecular FormulaC21H21ClN4O5S
Molecular Weight476.94 g/mol
Exact Mass476.09
IUPAC Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] benzenesulfonate;hydrochloride
SMILESCc1[nH][nH]c(=O)c1C(c1ccc(OS(=O)(=O)c2ccccc2)cc1)c1c(C)[nH][nH]c1=O.Cl
InChIInChI=1S/C21H20N4O5S.ClH/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);1H
InChIKeyRWXBIBUQNWZROI-UHFFFAOYSA-N
XLogP2.71
TPSA140.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 52.71
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 [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] benzenesulfonate;hydrochloride?
The IUPAC name of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] benzenesulfonate;hydrochloride (CID 163325566) is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] benzenesulfonate;hydrochloride.
What is the SMILES notation for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] benzenesulfonate;hydrochloride?
The canonical SMILES for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] benzenesulfonate;hydrochloride is Cc1[nH][nH]c(=O)c1C(c1ccc(OS(=O)(=O)c2ccccc2)cc1)c1c(C)[nH][nH]c1=O.Cl.
What is the InChIKey of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] benzenesulfonate;hydrochloride?
The InChIKey is RWXBIBUQNWZROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S.ClH/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);1H.
What are the key properties of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] benzenesulfonate;hydrochloride?
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] benzenesulfonate;hydrochloride has a molecular weight of 476.94 g/mol, XLogP of 2.71, 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;hydrochloride is sourced from PubChem (CID 163325566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).