(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole

C26H28N2O6S — CID 124885990

IUPAC(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole
SMILESCOc1ccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@H](c3ccc(OC)c(OC)c3)C2)c(OC)c1
InChIInChI=1S/C26H28N2O6S/c1-17-8-6-7-9-26(17)35(29,30)28-22(18-10-13-23(32-3)25(14-18)34-5)16-21(27-28)20-12-11-19(31-2)15-24(20)33-4/h6-15,22H,16H2,1-5H3/t22-/m0/s1
InChIKeyKXTPHRGVEZAQAB-QFIPXVFZSA-N
MW496.59 g/mol
LogP4.57
Rot. Bonds8

About (3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole

(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole (PubChem CID 124885990) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is (3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole
PubChem CID124885990
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC Name(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole
SMILESCOc1ccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@H](c3ccc(OC)c(OC)c3)C2)c(OC)c1
InChIInChI=1S/C26H28N2O6S/c1-17-8-6-7-9-26(17)35(29,30)28-22(18-10-13-23(32-3)25(14-18)34-5)16-21(27-28)20-12-11-19(31-2)15-24(20)33-4/h6-15,22H,16H2,1-5H3/t22-/m0/s1
InChIKeyKXTPHRGVEZAQAB-QFIPXVFZSA-N
XLogP4.57
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 124884753
(3R)-2-(benzenesulfonyl)-5-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazole
CID 97309678
(3R)-5-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 97309764
(3S)-5-(2,4-dimethoxyphenyl)-3-(3-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 100750434
2-(benzenesulfonyl)-3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole
CID 4963246
(2-chlorophenyl)-[5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 75457334
(3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 124885742
(3R)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 124739055
5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 3313964
[2-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate
CID 1081457
[2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate
CID 3278568
[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate
CID 2956794

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole?
The IUPAC name of (3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole (CID 124885990) is (3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole.
What is the SMILES notation for (3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole?
The canonical SMILES for (3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole is COc1ccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@H](c3ccc(OC)c(OC)c3)C2)c(OC)c1.
What is the InChIKey of (3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole?
The InChIKey is KXTPHRGVEZAQAB-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-17-8-6-7-9-26(17)35(29,30)28-22(18-10-13-23(32-3)25(14-18)34-5)16-21(27-28)20-12-11-19(31-2)15-24(20)33-4/h6-15,22H,16H2,1-5H3/t22-/m0/s1.
What are the key properties of (3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole?
(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole has a molecular weight of 496.59 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole is sourced from PubChem (CID 124885990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).