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

C20H23F3N4O4S — CID 153113026

IUPAC1-[(6S)-3-(4-methoxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
SMILESCOC1CS(=O)(=O)N(c2cnn3c2CN(C(=O)Cc2cc(F)c(F)c(F)c2)[C@@H](C)C3)C1C
InChIInChI=1S/C20H23F3N4O4S/c1-11-8-26-17(16(7-24-26)27-12(2)18(31-3)10-32(27,29)30)9-25(11)19(28)6-13-4-14(21)20(23)15(22)5-13/h4-5,7,11-12,18H,6,8-10H2,1-3H3/t11-,12?,18?/m0/s1
InChIKeyVTHQPPSTOUXQBK-OMTHAAKESA-N
MW472.49 g/mol
LogP1.83
Rot. Bonds4

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

1-[(6S)-3-(4-methoxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone (PubChem CID 153113026) has the molecular formula C20H23F3N4O4S and a molecular weight of 472.49 g/mol. Its IUPAC name is 1-[(6S)-3-(4-methoxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(6S)-3-(4-methoxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
PubChem CID153113026
Molecular FormulaC20H23F3N4O4S
Molecular Weight472.49 g/mol
Exact Mass472.14
IUPAC Name1-[(6S)-3-(4-methoxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
SMILESCOC1CS(=O)(=O)N(c2cnn3c2CN(C(=O)Cc2cc(F)c(F)c(F)c2)[C@@H](C)C3)C1C
InChIInChI=1S/C20H23F3N4O4S/c1-11-8-26-17(16(7-24-26)27-12(2)18(31-3)10-32(27,29)30)9-25(11)19(28)6-13-4-14(21)20(23)15(22)5-13/h4-5,7,11-12,18H,6,8-10H2,1-3H3/t11-,12?,18?/m0/s1
InChIKeyVTHQPPSTOUXQBK-OMTHAAKESA-N
XLogP1.83
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-3-(4-methoxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?
The IUPAC name of 1-[(6S)-3-(4-methoxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone (CID 153113026) is 1-[(6S)-3-(4-methoxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-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)-3-(4-methoxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?
The canonical SMILES for 1-[(6S)-3-(4-methoxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone is COC1CS(=O)(=O)N(c2cnn3c2CN(C(=O)Cc2cc(F)c(F)c(F)c2)[C@@H](C)C3)C1C.
What is the InChIKey of 1-[(6S)-3-(4-methoxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?
The InChIKey is VTHQPPSTOUXQBK-OMTHAAKESA-N. The full InChI is InChI=1S/C20H23F3N4O4S/c1-11-8-26-17(16(7-24-26)27-12(2)18(31-3)10-32(27,29)30)9-25(11)19(28)6-13-4-14(21)20(23)15(22)5-13/h4-5,7,11-12,18H,6,8-10H2,1-3H3/t11-,12?,18?/m0/s1.
What are the key properties of 1-[(6S)-3-(4-methoxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?
1-[(6S)-3-(4-methoxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone has a molecular weight of 472.49 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-3-(4-methoxy-3-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone is sourced from PubChem (CID 153113026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).