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

C18H18F3N3O3S — CID 158857732

IUPAC1-[(6S)-3-cyclopropylsulfonyl-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)C3CC3)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H18F3N3O3S/c1-10-8-24-15(16(7-22-24)28(26,27)12-2-3-12)9-23(10)17(25)6-11-4-13(19)18(21)14(20)5-11/h4-5,7,10,12H,2-3,6,8-9H2,1H3/t10-/m0/s1
InChIKeyJAGQDKLTBKCJEH-JTQLQIEISA-N
MW413.42 g/mol
LogP2.21
Rot. Bonds4

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

1-[(6S)-3-cyclopropylsulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone (PubChem CID 158857732) has the molecular formula C18H18F3N3O3S and a molecular weight of 413.42 g/mol. Its IUPAC name is 1-[(6S)-3-cyclopropylsulfonyl-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-cyclopropylsulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
PubChem CID158857732
Molecular FormulaC18H18F3N3O3S
Molecular Weight413.42 g/mol
Exact Mass413.10
IUPAC Name1-[(6S)-3-cyclopropylsulfonyl-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)C3CC3)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H18F3N3O3S/c1-10-8-24-15(16(7-22-24)28(26,27)12-2-3-12)9-23(10)17(25)6-11-4-13(19)18(21)14(20)5-11/h4-5,7,10,12H,2-3,6,8-9H2,1H3/t10-/m0/s1
InChIKeyJAGQDKLTBKCJEH-JTQLQIEISA-N
XLogP2.21
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(2-Ethylsulfonylphenyl)-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 53551188
(4-{[1-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfonyl}piperazin-1-yl)(4-fluorophenyl)methanone
CID 19614417
2-(4-Fluorophenyl)-1-{4-[(1,3,5-trimethyl-1H-pyrazol-4-YL)sulfonyl]piperazin-1-YL}ethan-1-one
CID 53078795
1-{4-[(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-YL)sulfonyl]piperazin-1-YL}-2-(4-fluorophenyl)ethan-1-one
CID 53078881
(2-((difluoromethyl)sulfonyl)phenyl)(4-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl)methanone
CID 121021020
[4-(benzenesulfonyl)piperidin-1-yl]-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methanone
CID 66862513
S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate
CID 87566996
S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-3-yl]methylidene]piperidin-4-yl] ethanethioate
CID 91565881
1-[4-[5-(4-fluorophenyl)sulfonyl-5-methyl-6,7-dihydro-4H-indazol-1-yl]piperidin-1-yl]ethanone
CID 123682888
2-[5-[(4-Fluorophenyl)methyl]pyrazol-1-yl]-1-(4-methylsulfonylpiperidin-1-yl)ethanone
CID 141198888
N-methyl-N-[[1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide
CID 146997395
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

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-3-cyclopropylsulfonyl-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-cyclopropylsulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone (CID 158857732) is 1-[(6S)-3-cyclopropylsulfonyl-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-cyclopropylsulfonyl-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-cyclopropylsulfonyl-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)C3CC3)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-[(6S)-3-cyclopropylsulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?
The InChIKey is JAGQDKLTBKCJEH-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18F3N3O3S/c1-10-8-24-15(16(7-22-24)28(26,27)12-2-3-12)9-23(10)17(25)6-11-4-13(19)18(21)14(20)5-11/h4-5,7,10,12H,2-3,6,8-9H2,1H3/t10-/m0/s1.
What are the key properties of 1-[(6S)-3-cyclopropylsulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?
1-[(6S)-3-cyclopropylsulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone has a molecular weight of 413.42 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-3-cyclopropylsulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone is sourced from PubChem (CID 158857732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).