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

C33H34N4O3S — CID 4852952

IUPAC2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)N3N=C(c4ccc5ccccc5c4)CC3c3ccccc3)CC2)cc1C
InChIInChI=1S/C33H34N4O3S/c1-24-12-15-30(20-25(24)2)41(39,40)36-18-16-35(17-19-36)23-33(38)37-32(27-9-4-3-5-10-27)22-31(34-37)29-14-13-26-8-6-7-11-28(26)21-29/h3-15,20-21,32H,16-19,22-23H2,1-2H3
InChIKeyCEDREFRNELSAJU-UHFFFAOYSA-N
MW566.73 g/mol
LogP5.14
Rot. Bonds6

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

2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone (PubChem CID 4852952) has the molecular formula C33H34N4O3S and a molecular weight of 566.73 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
PubChem CID4852952
Molecular FormulaC33H34N4O3S
Molecular Weight566.73 g/mol
Exact Mass566.24
IUPAC Name2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)N3N=C(c4ccc5ccccc5c4)CC3c3ccccc3)CC2)cc1C
InChIInChI=1S/C33H34N4O3S/c1-24-12-15-30(20-25(24)2)41(39,40)36-18-16-35(17-19-36)23-33(38)37-32(27-9-4-3-5-10-27)22-31(34-37)29-14-13-26-8-6-7-11-28(26)21-29/h3-15,20-21,32H,16-19,22-23H2,1-2H3
InChIKeyCEDREFRNELSAJU-UHFFFAOYSA-N
XLogP5.14
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.73
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-(azocan-1-yl)-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 32700570
2-chloro-1-[(3S)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 93143934
2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229234
1-[2-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 25352601
1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 25344209
2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 93228849
2-(4-benzylpiperazin-1-yl)-1-[5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 46030996
(3aR,7aR)-2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124718100
2-chloro-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 5019320
N-benzyl-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8758132
ethyl (3S)-1-[2-[(3R)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 98632081

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The IUPAC name of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone (CID 4852952) is 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone.
What is the SMILES notation for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The canonical SMILES for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone is Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3N=C(c4ccc5ccccc5c4)CC3c3ccccc3)CC2)cc1C.
What is the InChIKey of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The InChIKey is CEDREFRNELSAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O3S/c1-24-12-15-30(20-25(24)2)41(39,40)36-18-16-35(17-19-36)23-33(38)37-32(27-9-4-3-5-10-27)22-31(34-37)29-14-13-26-8-6-7-11-28(26)21-29/h3-15,20-21,32H,16-19,22-23H2,1-2H3.
What are the key properties of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone has a molecular weight of 566.73 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone is sourced from PubChem (CID 4852952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).