[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate

C26H24N2O6S — CID 16514700

IUPAC[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C26H24N2O6S/c1-33-21-12-8-19(9-13-21)24-16-23(18-6-4-3-5-7-18)27-28(24)25(29)17-34-26(30)20-10-14-22(15-11-20)35(2,31)32/h3-15,24H,16-17H2,1-2H3
InChIKeyNCPZDTXEKJBNPJ-UHFFFAOYSA-N
MW492.55 g/mol
LogP3.63
Rot. Bonds7

About [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate

[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate (PubChem CID 16514700) has the molecular formula C26H24N2O6S and a molecular weight of 492.55 g/mol. Its IUPAC name is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
PubChem CID16514700
Molecular FormulaC26H24N2O6S
Molecular Weight492.55 g/mol
Exact Mass492.14
IUPAC Name[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C26H24N2O6S/c1-33-21-12-8-19(9-13-21)24-16-23(18-6-4-3-5-7-18)27-28(24)25(29)17-34-26(30)20-10-14-22(15-11-20)35(2,31)32/h3-15,24H,16-17H2,1-2H3
InChIKeyNCPZDTXEKJBNPJ-UHFFFAOYSA-N
XLogP3.63
TPSA102.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate?
The IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate (CID 16514700) is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate?
The canonical SMILES for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate?
The InChIKey is NCPZDTXEKJBNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6S/c1-33-21-12-8-19(9-13-21)24-16-23(18-6-4-3-5-7-18)27-28(24)25(29)17-34-26(30)20-10-14-22(15-11-20)35(2,31)32/h3-15,24H,16-17H2,1-2H3.
What are the key properties of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate?
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate has a molecular weight of 492.55 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonylbenzoate is sourced from PubChem (CID 16514700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).