1-(azetidin-1-yl)-2-[5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethanone

C18H22N4O3S — CID 131693451

IUPAC1-(azetidin-1-yl)-2-[5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2Cc3ccnn3C(CC(=O)N3CCC3)C2)cc1
InChIInChI=1S/C18H22N4O3S/c1-14-3-5-17(6-4-14)26(24,25)21-12-15-7-8-19-22(15)16(13-21)11-18(23)20-9-2-10-20/h3-8,16H,2,9-13H2,1H3
InChIKeyUUHKJSKORJGRMO-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.56
Rot. Bonds4

About 1-(azetidin-1-yl)-2-[5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethanone

1-(azetidin-1-yl)-2-[5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethanone (PubChem CID 131693451) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethanone.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-[5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethanone
PubChem CID131693451
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name1-(azetidin-1-yl)-2-[5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2Cc3ccnn3C(CC(=O)N3CCC3)C2)cc1
InChIInChI=1S/C18H22N4O3S/c1-14-3-5-17(6-4-14)26(24,25)21-12-15-7-8-19-22(15)16(13-21)11-18(23)20-9-2-10-20/h3-8,16H,2,9-13H2,1H3
InChIKeyUUHKJSKORJGRMO-UHFFFAOYSA-N
XLogP1.56
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl)-1-morpholin-4-ylethanone
CID 131638868
1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one
CID 11663956
5-(3-methylphenyl)sulfonyl-7-(2-pyrrolidin-1-ylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155866458
1-[[5-(benzenesulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]methyl]pyrrolidin-2-one
CID 133135712
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
1-[2-[(7S)-5-(benzenesulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethyl]pyrrolidin-2-one
CID 124792291
1-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]ethanone
CID 7355169
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 43054540
2-[(1R)-cyclopent-2-en-1-yl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9368511
(3R)-3-[2-(azetidin-1-yl)-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one
CID 11508538
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
(2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 93239817

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-[5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethanone?
The IUPAC name of 1-(azetidin-1-yl)-2-[5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethanone (CID 131693451) is 1-(azetidin-1-yl)-2-[5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethanone.
What is the SMILES notation for 1-(azetidin-1-yl)-2-[5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethanone?
The canonical SMILES for 1-(azetidin-1-yl)-2-[5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethanone is Cc1ccc(S(=O)(=O)N2Cc3ccnn3C(CC(=O)N3CCC3)C2)cc1.
What is the InChIKey of 1-(azetidin-1-yl)-2-[5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethanone?
The InChIKey is UUHKJSKORJGRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-14-3-5-17(6-4-14)26(24,25)21-12-15-7-8-19-22(15)16(13-21)11-18(23)20-9-2-10-20/h3-8,16H,2,9-13H2,1H3.
What are the key properties of 1-(azetidin-1-yl)-2-[5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethanone?
1-(azetidin-1-yl)-2-[5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethanone has a molecular weight of 374.47 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-[5-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethanone is sourced from PubChem (CID 131693451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).