2-[(3R)-1,1-dioxothiolan-3-yl]-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide

C18H18F3N3O3S — CID 27378298

IUPAC2-[(3R)-1,1-dioxothiolan-3-yl]-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1c2c(nn1[C@@H]1CCS(=O)(=O)C1)CCC2
InChIInChI=1S/C18H18F3N3O3S/c19-18(20,21)11-3-1-4-12(9-11)22-17(25)16-14-5-2-6-15(14)23-24(16)13-7-8-28(26,27)10-13/h1,3-4,9,13H,2,5-8,10H2,(H,22,25)/t13-/m1/s1
InChIKeyXQTQGTCDDRYJQO-CYBMUJFWSA-N
MW413.42 g/mol
LogP3.00
Rot. Bonds3

About 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide

2-[(3R)-1,1-dioxothiolan-3-yl]-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide (PubChem CID 27378298) has the molecular formula C18H18F3N3O3S and a molecular weight of 413.42 g/mol. Its IUPAC name is 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-[(3R)-1,1-dioxothiolan-3-yl]-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
PubChem CID27378298
Molecular FormulaC18H18F3N3O3S
Molecular Weight413.42 g/mol
Exact Mass413.10
IUPAC Name2-[(3R)-1,1-dioxothiolan-3-yl]-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1c2c(nn1[C@@H]1CCS(=O)(=O)C1)CCC2
InChIInChI=1S/C18H18F3N3O3S/c19-18(20,21)11-3-1-4-12(9-11)22-17(25)16-14-5-2-6-15(14)23-24(16)13-7-8-28(26,27)10-13/h1,3-4,9,13H,2,5-8,10H2,(H,22,25)/t13-/m1/s1
InChIKeyXQTQGTCDDRYJQO-CYBMUJFWSA-N
XLogP3.00
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 121067480
N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 27378314
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-sulfamoylphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 27378322
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 21008479
N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 121067473
1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide
CID 8762491
2-(1,1-dioxothiolan-3-yl)-N-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 121067490
(2S)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 30958520
3-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 40895078
1-(1,1-dioxothiolan-3-yl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113184836
2,3-dihydroindol-1-yl-[2-(1,1-dioxothiolan-3-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]methanone
CID 121067525
1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiane-3-carboxamide
CID 110860856

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide?
The IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide (CID 27378298) is 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide.
What is the SMILES notation for 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide?
The canonical SMILES for 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1c2c(nn1[C@@H]1CCS(=O)(=O)C1)CCC2.
What is the InChIKey of 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide?
The InChIKey is XQTQGTCDDRYJQO-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18F3N3O3S/c19-18(20,21)11-3-1-4-12(9-11)22-17(25)16-14-5-2-6-15(14)23-24(16)13-7-8-28(26,27)10-13/h1,3-4,9,13H,2,5-8,10H2,(H,22,25)/t13-/m1/s1.
What are the key properties of 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide?
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide has a molecular weight of 413.42 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1,1-dioxothiolan-3-yl]-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide is sourced from PubChem (CID 27378298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).