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

C19H21F3N4O3S — CID 147195375

IUPAC1-[(6S)-6-methyl-3-(3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
SMILESCC1CCS(=O)(=O)N1c1cnn2c1CN(C(=O)Cc1cc(F)c(F)c(F)c1)[C@@H](C)C2
InChIInChI=1S/C19H21F3N4O3S/c1-11-3-4-30(28,29)26(11)16-8-23-25-9-12(2)24(10-17(16)25)18(27)7-13-5-14(20)19(22)15(21)6-13/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3/t11?,12-/m0/s1
InChIKeyCCGINJOFUBFRBI-KIYNQFGBSA-N
MW442.46 g/mol
LogP2.20
Rot. Bonds3

About 1-[(6S)-6-methyl-3-(3-methyl-1,1-dioxo-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-(3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone (PubChem CID 147195375) has the molecular formula C19H21F3N4O3S and a molecular weight of 442.46 g/mol. Its IUPAC name is 1-[(6S)-6-methyl-3-(3-methyl-1,1-dioxo-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-(3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
PubChem CID147195375
Molecular FormulaC19H21F3N4O3S
Molecular Weight442.46 g/mol
Exact Mass442.13
IUPAC Name1-[(6S)-6-methyl-3-(3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
SMILESCC1CCS(=O)(=O)N1c1cnn2c1CN(C(=O)Cc1cc(F)c(F)c(F)c1)[C@@H](C)C2
InChIInChI=1S/C19H21F3N4O3S/c1-11-3-4-30(28,29)26(11)16-8-23-25-9-12(2)24(10-17(16)25)18(27)7-13-5-14(20)19(22)15(21)6-13/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3/t11?,12-/m0/s1
InChIKeyCCGINJOFUBFRBI-KIYNQFGBSA-N
XLogP2.20
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-methyl-3-(3-methyl-1,1-dioxo-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-(3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone (CID 147195375) is 1-[(6S)-6-methyl-3-(3-methyl-1,1-dioxo-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-(3-methyl-1,1-dioxo-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-(3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone is CC1CCS(=O)(=O)N1c1cnn2c1CN(C(=O)Cc1cc(F)c(F)c(F)c1)[C@@H](C)C2.
What is the InChIKey of 1-[(6S)-6-methyl-3-(3-methyl-1,1-dioxo-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 CCGINJOFUBFRBI-KIYNQFGBSA-N. The full InChI is InChI=1S/C19H21F3N4O3S/c1-11-3-4-30(28,29)26(11)16-8-23-25-9-12(2)24(10-17(16)25)18(27)7-13-5-14(20)19(22)15(21)6-13/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3/t11?,12-/m0/s1.
What are the key properties of 1-[(6S)-6-methyl-3-(3-methyl-1,1-dioxo-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-(3-methyl-1,1-dioxo-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 442.46 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-methyl-3-(3-methyl-1,1-dioxo-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 147195375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).