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

C28H37N5O3 — CID 146644736

IUPAC1-[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
SMILESCc1cccc(N2CCN(C(=O)Cn3nc(C(=O)N4CC5CCC4CC5O)c4c3CCC4)CC2)c1C
InChIInChI=1S/C28H37N5O3/c1-18-5-3-7-23(19(18)2)30-11-13-31(14-12-30)26(35)17-33-24-8-4-6-22(24)27(29-33)28(36)32-16-20-9-10-21(32)15-25(20)34/h3,5,7,20-21,25,34H,4,6,8-17H2,1-2H3
InChIKeyHWBLBRRTKQAORE-UHFFFAOYSA-N
MW491.64 g/mol
LogP2.32
Rot. Bonds4

About 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

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 (PubChem CID 146644736) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID146644736
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC Name1-[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
SMILESCc1cccc(N2CCN(C(=O)Cn3nc(C(=O)N4CC5CCC4CC5O)c4c3CCC4)CC2)c1C
InChIInChI=1S/C28H37N5O3/c1-18-5-3-7-23(19(18)2)30-11-13-31(14-12-30)26(35)17-33-24-8-4-6-22(24)27(29-33)28(36)32-16-20-9-10-21(32)15-25(20)34/h3,5,7,20-21,25,34H,4,6,8-17H2,1-2H3
InChIKeyHWBLBRRTKQAORE-UHFFFAOYSA-N
XLogP2.32
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-(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
[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
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
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
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
2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(4-fluoro-2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 166572886
1-[4-(3,4-difluoro-2-methylphenyl)piperazin-1-yl]-2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
CID 166572804

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(N2CCN(C(=O)Cn3nc(C(=O)N4CC5CCC4CC5O)c4c3CCC4)CC2)c1C.
What is the InChIKey of 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?
The InChIKey is HWBLBRRTKQAORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-18-5-3-7-23(19(18)2)30-11-13-31(14-12-30)26(35)17-33-24-8-4-6-22(24)27(29-33)28(36)32-16-20-9-10-21(32)15-25(20)34/h3,5,7,20-21,25,34H,4,6,8-17H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 491.64 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146644736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).