2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone

C17H24N4O3S — CID 56887693

IUPAC2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
SMILESO=C(CC1C=CS(=O)(=O)C1)N1CCn2nc(CN3CCCC3)cc2C1
InChIInChI=1S/C17H24N4O3S/c22-17(9-14-3-8-25(23,24)13-14)20-6-7-21-16(12-20)10-15(18-21)11-19-4-1-2-5-19/h3,8,10,14H,1-2,4-7,9,11-13H2
InChIKeyLDHKVMCJJSSVFX-UHFFFAOYSA-N
MW364.47 g/mol
LogP0.77
Rot. Bonds4

About 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone

2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone (PubChem CID 56887693) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone.

Molecular Properties

Compound Name2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
PubChem CID56887693
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Name2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
SMILESO=C(CC1C=CS(=O)(=O)C1)N1CCn2nc(CN3CCCC3)cc2C1
InChIInChI=1S/C17H24N4O3S/c22-17(9-14-3-8-25(23,24)13-14)20-6-7-21-16(12-20)10-15(18-21)11-19-4-1-2-5-19/h3,8,10,14H,1-2,4-7,9,11-13H2
InChIKeyLDHKVMCJJSSVFX-UHFFFAOYSA-N
XLogP0.77
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

formaldehyde;5-methyl-2-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 177033704
2-methyl-1-[2-(piperazin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
CID 177354703
ethyl 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 56911567
1-[2-[(4-ethylpiperazin-1-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(2-methoxyethoxy)ethanone
CID 56904088
1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone
CID 99973421
1-[3-[2-(1,4-oxazepan-4-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]pyridin-2-one
CID 56899292
2-pyridin-3-yl-1-[2-(thiomorpholin-4-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 56895945
2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 96579132
methyl 2-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 56902141
1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-pyrrol-1-ylpropan-1-one
CID 90653919
3-[5-[2-(1,1-dioxothiolan-3-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56886357
3-[5-[2-[(3R)-1,1-dioxothiolan-3-yl]ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 95874695

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone?
The IUPAC name of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone (CID 56887693) is 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone.
What is the SMILES notation for 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone?
The canonical SMILES for 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone is O=C(CC1C=CS(=O)(=O)C1)N1CCn2nc(CN3CCCC3)cc2C1.
What is the InChIKey of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone?
The InChIKey is LDHKVMCJJSSVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S/c22-17(9-14-3-8-25(23,24)13-14)20-6-7-21-16(12-20)10-15(18-21)11-19-4-1-2-5-19/h3,8,10,14H,1-2,4-7,9,11-13H2.
What are the key properties of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone?
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone has a molecular weight of 364.47 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-[2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone is sourced from PubChem (CID 56887693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).