sodium 1-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-2-methylpropane-2-sulfonate

C19H20ClN2NaO5S2 — CID 23673602

IUPACsodium 1-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-2-methylpropane-2-sulfonate
SMILESCC(C)(CS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C19H21ClN2O5S2.Na/c1-19(2,29(25,26)27)13-28(23,24)17-9-7-16(8-10-17)22-12-11-18(21-22)14-3-5-15(20)6-4-14;/h3-10H,11-13H2,1-2H3,(H,25,26,27);/q;+1/p-1
InChIKeyABPKZRFIDANJLM-UHFFFAOYSA-M
MW478.96 g/mol
LogP0.06
Rot. Bonds6

About sodium 1-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-2-methylpropane-2-sulfonate

sodium 1-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-2-methylpropane-2-sulfonate (PubChem CID 23673602) has the molecular formula C19H20ClN2NaO5S2 and a molecular weight of 478.96 g/mol. Its IUPAC name is sodium 1-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-2-methylpropane-2-sulfonate.

Molecular Properties

Compound Namesodium 1-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-2-methylpropane-2-sulfonate
PubChem CID23673602
Molecular FormulaC19H20ClN2NaO5S2
Molecular Weight478.96 g/mol
Exact Mass478.04
IUPAC Namesodium 1-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-2-methylpropane-2-sulfonate
SMILESCC(C)(CS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C19H21ClN2O5S2.Na/c1-19(2,29(25,26)27)13-28(23,24)17-9-7-16(8-10-17)22-12-11-18(21-22)14-3-5-15(20)6-4-14;/h3-10H,11-13H2,1-2H3,(H,25,26,27);/q;+1/p-1
InChIKeyABPKZRFIDANJLM-UHFFFAOYSA-M
XLogP0.06
TPSA106.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.96
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl)benzenesulphonamide
CID 75972
1-(4-(2-Dimethylaminoethylsulfonyl)-phenyl-3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole
CID 82580
Ethanesulfonic acid, 2-[[4-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]phenyl]sulfonyl]-, sodium salt (1:1)
CID 23686663
Belophor
CID 23665027
Propanoic acid, 2-hydroxy-, compd. with 1-[[4-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]phenyl]sulfonyl]-N,N-dimethyl-2-propanamine (1:1)
CID 163443
4-[3-(4-Chloro-phenyl)-5-(4-chloro-phenyl)-4,5-dihydro-pyrazol-1-yl]-benzene-sulfonamide (10d)
CID 126842558
4-(3-(4-Chlorophenyl)-4,5-dihydro-1H-pyrazol-1-yl)-N,N-bis(2-hydroxyethyl)benzenesulfonamide
CID 3093171
4-[3-(4-Chlorophenyl)-5-phenyl-2-pyrazolin-1-yl]benzenesulfonamide
CID 14199395
5-(4-Chlorophenyl)-3-(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 46830107
5-(4-Chlorophenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 46888056
4-[3-(4-Chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 127037904
4-[5-(4-Chlorophenyl)-3-phenyl-2-pyrazolin-1-yl]benzenesulfonamide
CID 13927311

Frequently Asked Questions

What is the IUPAC name of sodium 1-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-2-methylpropane-2-sulfonate?
The IUPAC name of sodium 1-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-2-methylpropane-2-sulfonate (CID 23673602) is sodium 1-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-2-methylpropane-2-sulfonate.
What is the SMILES notation for sodium 1-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-2-methylpropane-2-sulfonate?
The canonical SMILES for sodium 1-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-2-methylpropane-2-sulfonate is CC(C)(CS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-2-methylpropane-2-sulfonate?
The InChIKey is ABPKZRFIDANJLM-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21ClN2O5S2.Na/c1-19(2,29(25,26)27)13-28(23,24)17-9-7-16(8-10-17)22-12-11-18(21-22)14-3-5-15(20)6-4-14;/h3-10H,11-13H2,1-2H3,(H,25,26,27);/q;+1/p-1.
What are the key properties of sodium 1-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-2-methylpropane-2-sulfonate?
sodium 1-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-2-methylpropane-2-sulfonate has a molecular weight of 478.96 g/mol, XLogP of 0.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-2-methylpropane-2-sulfonate is sourced from PubChem (CID 23673602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).