[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate

C22H25FN4O4 — CID 55541422

IUPAC[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESCC(=O)N1CCN(C(=O)C(C)OC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)CC1
InChIInChI=1S/C22H25FN4O4/c1-14(21(29)26-12-10-25(11-13-26)15(2)28)31-22(30)20-18-4-3-5-19(18)27(24-20)17-8-6-16(23)7-9-17/h6-9,14H,3-5,10-13H2,1-2H3
InChIKeyKUKFABHAWCILPM-UHFFFAOYSA-N
MW428.46 g/mol
LogP1.74
Rot. Bonds4

About [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate

[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (PubChem CID 55541422) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.

Molecular Properties

Compound Name[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
PubChem CID55541422
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Name[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESCC(=O)N1CCN(C(=O)C(C)OC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)CC1
InChIInChI=1S/C22H25FN4O4/c1-14(21(29)26-12-10-25(11-13-26)15(2)28)31-22(30)20-18-4-3-5-19(18)27(24-20)17-8-6-16(23)7-9-17/h6-9,14H,3-5,10-13H2,1-2H3
InChIKeyKUKFABHAWCILPM-UHFFFAOYSA-N
XLogP1.74
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 55504840
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylate
CID 35735241
(1-amino-1-oxopropan-2-yl) 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 42886721
[1-(ethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 16612255
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 55496422
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 42025557
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 46692520
1-[4-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperazin-1-yl]-3-methylbutan-1-one
CID 24660925
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 16603482
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 46680958
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 18098975
[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 16603476

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The IUPAC name of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (CID 55541422) is [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.
What is the SMILES notation for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The canonical SMILES for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is CC(=O)N1CCN(C(=O)C(C)OC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)CC1.
What is the InChIKey of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The InChIKey is KUKFABHAWCILPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-14(21(29)26-12-10-25(11-13-26)15(2)28)31-22(30)20-18-4-3-5-19(18)27(24-20)17-8-6-16(23)7-9-17/h6-9,14H,3-5,10-13H2,1-2H3.
What are the key properties of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate has a molecular weight of 428.46 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is sourced from PubChem (CID 55541422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).