1-[(6S)-6-methyl-3-(1-oxo-1,2-thiazolidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone

C18H19F3N4O2S — CID 147233513

IUPAC1-[(6S)-6-methyl-3-(1-oxo-1,2-thiazolidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
SMILESC[C@H]1Cn2ncc(N3CCCS3=O)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H19F3N4O2S/c1-11-9-24-16(15(8-22-24)25-3-2-4-28(25)27)10-23(11)17(26)7-12-5-13(19)18(21)14(20)6-12/h5-6,8,11H,2-4,7,9-10H2,1H3/t11-,28?/m0/s1
InChIKeyCJJFZFPVGLUIHQ-RPIUDXSGSA-N
MW412.44 g/mol
LogP2.15
Rot. Bonds3

About 1-[(6S)-6-methyl-3-(1-oxo-1,2-thiazolidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone

1-[(6S)-6-methyl-3-(1-oxo-1,2-thiazolidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone (PubChem CID 147233513) has the molecular formula C18H19F3N4O2S and a molecular weight of 412.44 g/mol. Its IUPAC name is 1-[(6S)-6-methyl-3-(1-oxo-1,2-thiazolidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(6S)-6-methyl-3-(1-oxo-1,2-thiazolidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
PubChem CID147233513
Molecular FormulaC18H19F3N4O2S
Molecular Weight412.44 g/mol
Exact Mass412.12
IUPAC Name1-[(6S)-6-methyl-3-(1-oxo-1,2-thiazolidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
SMILESC[C@H]1Cn2ncc(N3CCCS3=O)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H19F3N4O2S/c1-11-9-24-16(15(8-22-24)25-3-2-4-28(25)27)10-23(11)17(26)7-12-5-13(19)18(21)14(20)6-12/h5-6,8,11H,2-4,7,9-10H2,1H3/t11-,28?/m0/s1
InChIKeyCJJFZFPVGLUIHQ-RPIUDXSGSA-N
XLogP2.15
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(6S)-6-methyl-3-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121483826
(6S)-6-methyl-3-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 166627192
(6S)-6-methyl-3-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 166630587
(6S)-6-methyl-3-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-sulfonamide
CID 166629924
2-[(6S)-6-methyl-3-(2-oxo-4-phenylpyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-N-(3,4,5-trifluorophenyl)acetamide
CID 166635857
(6S)-6-methyl-3-(2-oxo-4-phenylpyrrolidin-1-yl)-N-[(3,4,5-trifluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 166636507
(2,4-Difluorophenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
CID 52992889
2-(2,4-difluorophenyl)-1-(6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)ethanone
CID 121018708
({5-[(2,3-Difluorophenyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)dimethylamine
CID 56917012
(2S)-N-[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 58137849
(2S)-2-[[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-methylamino]propanamide
CID 66972423
(2S)-2-[[(1S)-2-[(3S,8aR)-3-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-methylamino]propanamide
CID 66972946

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-methyl-3-(1-oxo-1,2-thiazolidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?
The IUPAC name of 1-[(6S)-6-methyl-3-(1-oxo-1,2-thiazolidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone (CID 147233513) is 1-[(6S)-6-methyl-3-(1-oxo-1,2-thiazolidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone.
What is the SMILES notation for 1-[(6S)-6-methyl-3-(1-oxo-1,2-thiazolidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?
The canonical SMILES for 1-[(6S)-6-methyl-3-(1-oxo-1,2-thiazolidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone is C[C@H]1Cn2ncc(N3CCCS3=O)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-[(6S)-6-methyl-3-(1-oxo-1,2-thiazolidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?
The InChIKey is CJJFZFPVGLUIHQ-RPIUDXSGSA-N. The full InChI is InChI=1S/C18H19F3N4O2S/c1-11-9-24-16(15(8-22-24)25-3-2-4-28(25)27)10-23(11)17(26)7-12-5-13(19)18(21)14(20)6-12/h5-6,8,11H,2-4,7,9-10H2,1H3/t11-,28?/m0/s1.
What are the key properties of 1-[(6S)-6-methyl-3-(1-oxo-1,2-thiazolidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?
1-[(6S)-6-methyl-3-(1-oxo-1,2-thiazolidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone has a molecular weight of 412.44 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-methyl-3-(1-oxo-1,2-thiazolidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone is sourced from PubChem (CID 147233513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).