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

C19H21F3N4O4S — CID 159224385

IUPAC1-[(6S)-6-methyl-3-morpholin-4-ylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
SMILESC[C@H]1Cn2ncc(S(=O)(=O)N3CCOCC3)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H21F3N4O4S/c1-12-10-26-16(17(9-23-26)31(28,29)24-2-4-30-5-3-24)11-25(12)18(27)8-13-6-14(20)19(22)15(21)7-13/h6-7,9,12H,2-5,8,10-11H2,1H3/t12-/m0/s1
InChIKeyKSCHKPWPVRVIBP-LBPRGKRZSA-N
MW458.46 g/mol
LogP1.29
Rot. Bonds4

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

1-[(6S)-6-methyl-3-morpholin-4-ylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone (PubChem CID 159224385) has the molecular formula C19H21F3N4O4S and a molecular weight of 458.46 g/mol. Its IUPAC name is 1-[(6S)-6-methyl-3-morpholin-4-ylsulfonyl-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-morpholin-4-ylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
PubChem CID159224385
Molecular FormulaC19H21F3N4O4S
Molecular Weight458.46 g/mol
Exact Mass458.12
IUPAC Name1-[(6S)-6-methyl-3-morpholin-4-ylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
SMILESC[C@H]1Cn2ncc(S(=O)(=O)N3CCOCC3)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H21F3N4O4S/c1-12-10-26-16(17(9-23-26)31(28,29)24-2-4-30-5-3-24)11-25(12)18(27)8-13-6-14(20)19(22)15(21)7-13/h6-7,9,12H,2-5,8,10-11H2,1H3/t12-/m0/s1
InChIKeyKSCHKPWPVRVIBP-LBPRGKRZSA-N
XLogP1.29
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 51.29
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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Related Compounds

4-(methylamino)-1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrrolidin-2-one
CID 160999185
1-[(6S)-3-(4-hydroxy-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 159935768
1-[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]pyrrolidine-2,5-dione
CID 147379410
4-(methoxymethyl)-1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrrolidin-2-one
CID 159200289
1-benzoyl-3-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazolidin-4-one
CID 152868803
(6S)-6-methyl-3-(3-oxomorpholin-4-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121483849
1-(3-morpholin-4-ylazetidin-1-yl)-2-(3,4,5-trifluorophenyl)ethanone
CID 91795797
1-[(4aS,8aR)-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3,4,5-trifluorophenyl)ethanone
CID 133133657
1-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)-N-methylmethanamine
CID 79187601
1-[3,4-difluoro-5-(1,4-oxazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine
CID 105121814
[3,4-difluoro-5-(2-methylmorpholin-4-yl)sulfonylphenyl]methanol
CID 105116842
(6S)-3-(5-fluoropyrimidin-2-yl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121484522

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-methyl-3-morpholin-4-ylsulfonyl-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-morpholin-4-ylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone (CID 159224385) is 1-[(6S)-6-methyl-3-morpholin-4-ylsulfonyl-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-morpholin-4-ylsulfonyl-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-morpholin-4-ylsulfonyl-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)N3CCOCC3)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-[(6S)-6-methyl-3-morpholin-4-ylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?
The InChIKey is KSCHKPWPVRVIBP-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21F3N4O4S/c1-12-10-26-16(17(9-23-26)31(28,29)24-2-4-30-5-3-24)11-25(12)18(27)8-13-6-14(20)19(22)15(21)7-13/h6-7,9,12H,2-5,8,10-11H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(6S)-6-methyl-3-morpholin-4-ylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?
1-[(6S)-6-methyl-3-morpholin-4-ylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone has a molecular weight of 458.46 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-methyl-3-morpholin-4-ylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone is sourced from PubChem (CID 159224385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).