2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C34H36N4O4S — CID 98398292

IUPAC2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C34H36N4O4S/c1-24-8-9-25(2)33(20-24)43(40,41)37-18-16-36(17-19-37)23-34(39)38-32(27-12-14-30(42-3)15-13-27)22-31(35-38)29-11-10-26-6-4-5-7-28(26)21-29/h4-15,20-21,32H,16-19,22-23H2,1-3H3/t32-/m1/s1
InChIKeyIIRJPYCFZNJJKU-JGCGQSQUSA-N
MW596.75 g/mol
LogP5.15
Rot. Bonds7

About 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 98398292) has the molecular formula C34H36N4O4S and a molecular weight of 596.75 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID98398292
Molecular FormulaC34H36N4O4S
Molecular Weight596.75 g/mol
Exact Mass596.25
IUPAC Name2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1
InChIInChI=1S/C34H36N4O4S/c1-24-8-9-25(2)33(20-24)43(40,41)37-18-16-36(17-19-37)23-34(39)38-32(27-12-14-30(42-3)15-13-27)22-31(35-38)29-11-10-26-6-4-5-7-28(26)21-29/h4-15,20-21,32H,16-19,22-23H2,1-3H3/t32-/m1/s1
InChIKeyIIRJPYCFZNJJKU-JGCGQSQUSA-N
XLogP5.15
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.75
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 4852952
2-(azocan-1-yl)-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 32700570
1-[2-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 25352601
1-[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 4881917
2-chloro-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 5019320
1-[2-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 41144473
1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 2964804
2-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(3R)-3-(4-methoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229593
(3aS,6aR)-3-[2-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98422440
5,5-diethyl-3-[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 3682631
5,5-diethyl-3-[2-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 41101773
ethyl 4-[2-[(3S)-5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 93228029

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 98398292) is 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1.
What is the InChIKey of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is IIRJPYCFZNJJKU-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H36N4O4S/c1-24-8-9-25(2)33(20-24)43(40,41)37-18-16-36(17-19-37)23-34(39)38-32(27-12-14-30(42-3)15-13-27)22-31(35-38)29-11-10-26-6-4-5-7-28(26)21-29/h4-15,20-21,32H,16-19,22-23H2,1-3H3/t32-/m1/s1.
What are the key properties of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 596.75 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 98398292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).