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

C20H22F3N3O4S — CID 158368630

IUPAC1-[(6S)-3-(3-hydroxycyclopentyl)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)C3CCC(O)C3)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C20H22F3N3O4S/c1-11-9-26-17(18(8-24-26)31(29,30)14-3-2-13(27)7-14)10-25(11)19(28)6-12-4-15(21)20(23)16(22)5-12/h4-5,8,11,13-14,27H,2-3,6-7,9-10H2,1H3/t11-,13?,14?/m0/s1
InChIKeyGUIIVAQCGWFJNM-XGNXJENSSA-N
MW457.47 g/mol
LogP1.96
Rot. Bonds4

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

1-[(6S)-3-(3-hydroxycyclopentyl)sulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone (PubChem CID 158368630) has the molecular formula C20H22F3N3O4S and a molecular weight of 457.47 g/mol. Its IUPAC name is 1-[(6S)-3-(3-hydroxycyclopentyl)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-hydroxycyclopentyl)sulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
PubChem CID158368630
Molecular FormulaC20H22F3N3O4S
Molecular Weight457.47 g/mol
Exact Mass457.13
IUPAC Name1-[(6S)-3-(3-hydroxycyclopentyl)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)C3CCC(O)C3)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C20H22F3N3O4S/c1-11-9-26-17(18(8-24-26)31(29,30)14-3-2-13(27)7-14)10-25(11)19(28)6-12-4-15(21)20(23)16(22)5-12/h4-5,8,11,13-14,27H,2-3,6-7,9-10H2,1H3/t11-,13?,14?/m0/s1
InChIKeyGUIIVAQCGWFJNM-XGNXJENSSA-N
XLogP1.96
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-3-(3-hydroxycyclopentyl)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-hydroxycyclopentyl)sulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone (CID 158368630) is 1-[(6S)-3-(3-hydroxycyclopentyl)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-hydroxycyclopentyl)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-hydroxycyclopentyl)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)C3CCC(O)C3)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-[(6S)-3-(3-hydroxycyclopentyl)sulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?
The InChIKey is GUIIVAQCGWFJNM-XGNXJENSSA-N. The full InChI is InChI=1S/C20H22F3N3O4S/c1-11-9-26-17(18(8-24-26)31(29,30)14-3-2-13(27)7-14)10-25(11)19(28)6-12-4-15(21)20(23)16(22)5-12/h4-5,8,11,13-14,27H,2-3,6-7,9-10H2,1H3/t11-,13?,14?/m0/s1.
What are the key properties of 1-[(6S)-3-(3-hydroxycyclopentyl)sulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?
1-[(6S)-3-(3-hydroxycyclopentyl)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 457.47 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-3-(3-hydroxycyclopentyl)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 158368630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).