ethyl 1-[2-[4-(3-chloro-4-fluoro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate

C22H26ClFN4O3 — CID 146597787

IUPACethyl 1-[2-[4-(3-chloro-4-fluoro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(=O)N2CCN(c3ccc(F)c(Cl)c3C)CC2)c2c1CCC2
InChIInChI=1S/C22H26ClFN4O3/c1-3-31-22(30)21-15-5-4-6-18(15)28(25-21)13-19(29)27-11-9-26(10-12-27)17-8-7-16(24)20(23)14(17)2/h7-8H,3-6,9-13H2,1-2H3
InChIKeyLGBQVTWDKPJEFE-UHFFFAOYSA-N
MW448.93 g/mol
LogP3.00
Rot. Bonds5

About ethyl 1-[2-[4-(3-chloro-4-fluoro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate

ethyl 1-[2-[4-(3-chloro-4-fluoro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (PubChem CID 146597787) has the molecular formula C22H26ClFN4O3 and a molecular weight of 448.93 g/mol. Its IUPAC name is ethyl 1-[2-[4-(3-chloro-4-fluoro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(3-chloro-4-fluoro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
PubChem CID146597787
Molecular FormulaC22H26ClFN4O3
Molecular Weight448.93 g/mol
Exact Mass448.17
IUPAC Nameethyl 1-[2-[4-(3-chloro-4-fluoro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(=O)N2CCN(c3ccc(F)c(Cl)c3C)CC2)c2c1CCC2
InChIInChI=1S/C22H26ClFN4O3/c1-3-31-22(30)21-15-5-4-6-18(15)28(25-21)13-19(29)27-11-9-26(10-12-27)17-8-7-16(24)20(23)14(17)2/h7-8H,3-6,9-13H2,1-2H3
InChIKeyLGBQVTWDKPJEFE-UHFFFAOYSA-N
XLogP3.00
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-5,5-difluoro-6,7-dihydro-4H-indazole-3-carboxylate
CID 146597541
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
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-(2,4-dichlorophenyl)piperazin-1-yl]-2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
CID 166572829
2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(4-methoxy-2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 166572909
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-(4-methylsulfonylpiperazine-1-carbonyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
CID 166572849
[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
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-[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-[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-[2-[4-(5-fluoronaphthalen-1-yl)piperazin-1-yl]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 146597793

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(3-chloro-4-fluoro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(3-chloro-4-fluoro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (CID 146597787) is ethyl 1-[2-[4-(3-chloro-4-fluoro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(3-chloro-4-fluoro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(3-chloro-4-fluoro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is CCOC(=O)c1nn(CC(=O)N2CCN(c3ccc(F)c(Cl)c3C)CC2)c2c1CCC2.
What is the InChIKey of ethyl 1-[2-[4-(3-chloro-4-fluoro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The InChIKey is LGBQVTWDKPJEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN4O3/c1-3-31-22(30)21-15-5-4-6-18(15)28(25-21)13-19(29)27-11-9-26(10-12-27)17-8-7-16(24)20(23)14(17)2/h7-8H,3-6,9-13H2,1-2H3.
What are the key properties of ethyl 1-[2-[4-(3-chloro-4-fluoro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
ethyl 1-[2-[4-(3-chloro-4-fluoro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate has a molecular weight of 448.93 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(3-chloro-4-fluoro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is sourced from PubChem (CID 146597787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).