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

C22H18F3N3O3 — CID 55496422

IUPAC[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESCC(OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C22H18F3N3O3/c1-12(21(29)26-20-16(24)5-3-6-17(20)25)31-22(30)19-15-4-2-7-18(15)28(27-19)14-10-8-13(23)9-11-14/h3,5-6,8-12H,2,4,7H2,1H3,(H,26,29)
InChIKeyAARGAQFORIYHIG-UHFFFAOYSA-N
MW429.40 g/mol
LogP3.96
Rot. Bonds5

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

[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (PubChem CID 55496422) has the molecular formula C22H18F3N3O3 and a molecular weight of 429.40 g/mol. Its IUPAC name is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.

Molecular Properties

Compound Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
PubChem CID55496422
Molecular FormulaC22H18F3N3O3
Molecular Weight429.40 g/mol
Exact Mass429.13
IUPAC Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
SMILESCC(OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C22H18F3N3O3/c1-12(21(29)26-20-16(24)5-3-6-17(20)25)31-22(30)19-15-4-2-7-18(15)28(27-19)14-10-8-13(23)9-11-14/h3,5-6,8-12H,2,4,7H2,1H3,(H,26,29)
InChIKeyAARGAQFORIYHIG-UHFFFAOYSA-N
XLogP3.96
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(ethylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 16612255
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 42025557
(1-amino-1-oxopropan-2-yl) 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 42886721
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 55541422
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 16603482
(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
N'-[2-(2-fluorophenoxy)propanoyl]-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide
CID 46689744
N-(2,6-dimethylphenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 17442022
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 55496356
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 46692520
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 17477566

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate (CID 55496422) is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate.
What is the SMILES notation for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The canonical SMILES for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is CC(OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2)C(=O)Nc1c(F)cccc1F.
What is the InChIKey of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
The InChIKey is AARGAQFORIYHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3/c1-12(21(29)26-20-16(24)5-3-6-17(20)25)31-22(30)19-15-4-2-7-18(15)28(27-19)14-10-8-13(23)9-11-14/h3,5-6,8-12H,2,4,7H2,1H3,(H,26,29).
What are the key properties of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate?
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate has a molecular weight of 429.40 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate is sourced from PubChem (CID 55496422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).