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

C20H24F3N3O4S — CID 158954567

IUPAC1-[(6S)-3-(3-hydroxy-2,2-dimethylpropyl)sulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
SMILESC[C@H]1Cn2ncc(S(=O)(=O)CC(C)(C)CO)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C20H24F3N3O4S/c1-12-8-26-16(17(7-24-26)31(29,30)11-20(2,3)10-27)9-25(12)18(28)6-13-4-14(21)19(23)15(22)5-13/h4-5,7,12,27H,6,8-11H2,1-3H3/t12-/m0/s1
InChIKeyWEQBIYVLPCLVBH-LBPRGKRZSA-N
MW459.49 g/mol
LogP2.07
Rot. Bonds6

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

1-[(6S)-3-(3-hydroxy-2,2-dimethylpropyl)sulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone (PubChem CID 158954567) has the molecular formula C20H24F3N3O4S and a molecular weight of 459.49 g/mol. Its IUPAC name is 1-[(6S)-3-(3-hydroxy-2,2-dimethylpropyl)sulfonyl-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-(3-hydroxy-2,2-dimethylpropyl)sulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
PubChem CID158954567
Molecular FormulaC20H24F3N3O4S
Molecular Weight459.49 g/mol
Exact Mass459.14
IUPAC Name1-[(6S)-3-(3-hydroxy-2,2-dimethylpropyl)sulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
SMILESC[C@H]1Cn2ncc(S(=O)(=O)CC(C)(C)CO)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C20H24F3N3O4S/c1-12-8-26-16(17(7-24-26)31(29,30)11-20(2,3)10-27)9-25(12)18(28)6-13-4-14(21)19(23)15(22)5-13/h4-5,7,12,27H,6,8-11H2,1-3H3/t12-/m0/s1
InChIKeyWEQBIYVLPCLVBH-LBPRGKRZSA-N
XLogP2.07
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.07
H-Bond Donors ≤ 51
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-(3-hydroxy-2,2-dimethylpropyl)sulfonyl-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-(3-hydroxy-2,2-dimethylpropyl)sulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone (CID 158954567) is 1-[(6S)-3-(3-hydroxy-2,2-dimethylpropyl)sulfonyl-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-(3-hydroxy-2,2-dimethylpropyl)sulfonyl-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-(3-hydroxy-2,2-dimethylpropyl)sulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone is C[C@H]1Cn2ncc(S(=O)(=O)CC(C)(C)CO)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-[(6S)-3-(3-hydroxy-2,2-dimethylpropyl)sulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?
The InChIKey is WEQBIYVLPCLVBH-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H24F3N3O4S/c1-12-8-26-16(17(7-24-26)31(29,30)11-20(2,3)10-27)9-25(12)18(28)6-13-4-14(21)19(23)15(22)5-13/h4-5,7,12,27H,6,8-11H2,1-3H3/t12-/m0/s1.
What are the key properties of 1-[(6S)-3-(3-hydroxy-2,2-dimethylpropyl)sulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?
1-[(6S)-3-(3-hydroxy-2,2-dimethylpropyl)sulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone has a molecular weight of 459.49 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-3-(3-hydroxy-2,2-dimethylpropyl)sulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone is sourced from PubChem (CID 158954567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).