1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-(4-methylsulfonylpiperazine-1-carbonyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone

C26H36N6O4S — CID 166572849

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-(4-methylsulfonylpiperazine-1-carbonyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
SMILESCc1cccc(N2CCN(C(=O)Cn3nc(C(=O)N4CCN(S(C)(=O)=O)CC4)c4c3CCC4)CC2)c1C
InChIInChI=1S/C26H36N6O4S/c1-19-6-4-8-22(20(19)2)28-10-12-29(13-11-28)24(33)18-32-23-9-5-7-21(23)25(27-32)26(34)30-14-16-31(17-15-30)37(3,35)36/h4,6,8H,5,7,9-18H2,1-3H3
InChIKeyIWRVMYUOKRCKGT-UHFFFAOYSA-N
MW528.68 g/mol
LogP1.05
Rot. Bonds5

About 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-(4-methylsulfonylpiperazine-1-carbonyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-(4-methylsulfonylpiperazine-1-carbonyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone (PubChem CID 166572849) has the molecular formula C26H36N6O4S and a molecular weight of 528.68 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-(4-methylsulfonylpiperazine-1-carbonyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-(4-methylsulfonylpiperazine-1-carbonyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
PubChem CID166572849
Molecular FormulaC26H36N6O4S
Molecular Weight528.68 g/mol
Exact Mass528.25
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-(4-methylsulfonylpiperazine-1-carbonyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
SMILESCc1cccc(N2CCN(C(=O)Cn3nc(C(=O)N4CCN(S(C)(=O)=O)CC4)c4c3CCC4)CC2)c1C
InChIInChI=1S/C26H36N6O4S/c1-19-6-4-8-22(20(19)2)28-10-12-29(13-11-28)24(33)18-32-23-9-5-7-21(23)25(27-32)26(34)30-14-16-31(17-15-30)37(3,35)36/h4,6,8H,5,7,9-18H2,1-3H3
InChIKeyIWRVMYUOKRCKGT-UHFFFAOYSA-N
XLogP1.05
TPSA99.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.68
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-(4-hydroxyazepane-1-carbonyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
CID 166573046
[2-[4-[1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperazin-1-yl]-2-oxoethyl]carbamic acid
CID 146597847
2-[3-[4-(aminomethyl)-4-methylpiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 166573034
2-[3-(2,2-difluoro-6-azaspiro[2.5]octane-6-carbonyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 166572831
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-[(3R,4S)-4-hydroxy-3-methylpiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
CID 166573117
2-[3-[(4S)-4-amino-3,3-difluoropiperidine-1-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 166573068
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-(5-hydroxy-2-azabicyclo[2.2.2]octane-2-carbonyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
CID 146644736
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-1-yl]ethanone
CID 166572949
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-(2-oxa-5-azabicyclo[2.2.2]octane-5-carbonyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
CID 166573111
[2-[4-[1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-2-methylpiperazin-1-yl]-2-oxoethyl] acetate
CID 146597729
1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-[3-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-1-yl]ethanone
CID 166573039
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 55487253

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-(4-methylsulfonylpiperazine-1-carbonyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-(4-methylsulfonylpiperazine-1-carbonyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone (CID 166572849) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-(4-methylsulfonylpiperazine-1-carbonyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-(4-methylsulfonylpiperazine-1-carbonyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-(4-methylsulfonylpiperazine-1-carbonyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone is Cc1cccc(N2CCN(C(=O)Cn3nc(C(=O)N4CCN(S(C)(=O)=O)CC4)c4c3CCC4)CC2)c1C.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-(4-methylsulfonylpiperazine-1-carbonyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone?
The InChIKey is IWRVMYUOKRCKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O4S/c1-19-6-4-8-22(20(19)2)28-10-12-29(13-11-28)24(33)18-32-23-9-5-7-21(23)25(27-32)26(34)30-14-16-31(17-15-30)37(3,35)36/h4,6,8H,5,7,9-18H2,1-3H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-(4-methylsulfonylpiperazine-1-carbonyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-(4-methylsulfonylpiperazine-1-carbonyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone has a molecular weight of 528.68 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[3-(4-methylsulfonylpiperazine-1-carbonyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone is sourced from PubChem (CID 166572849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).