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

C18H22N4O3 — CID 124814359

IUPAC2-(1,3-benzodioxol-5-yl)-1-[(7S)-7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
SMILESCN(C)C[C@H]1CN(C(=O)Cc2ccc3c(c2)OCO3)Cc2ccnn21
InChIInChI=1S/C18H22N4O3/c1-20(2)9-15-11-21(10-14-5-6-19-22(14)15)18(23)8-13-3-4-16-17(7-13)25-12-24-16/h3-7,15H,8-12H2,1-2H3/t15-/m0/s1
InChIKeyFDSWCURSPVLCOB-HNNXBMFYSA-N
MW342.40 g/mol
LogP1.30
Rot. Bonds4

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

2-(1,3-benzodioxol-5-yl)-1-[(7S)-7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone (PubChem CID 124814359) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[(7S)-7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[(7S)-7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
PubChem CID124814359
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[(7S)-7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
SMILESCN(C)C[C@H]1CN(C(=O)Cc2ccc3c(c2)OCO3)Cc2ccnn21
InChIInChI=1S/C18H22N4O3/c1-20(2)9-15-11-21(10-14-5-6-19-22(14)15)18(23)8-13-3-4-16-17(7-13)25-12-24-16/h3-7,15H,8-12H2,1-2H3/t15-/m0/s1
InChIKeyFDSWCURSPVLCOB-HNNXBMFYSA-N
XLogP1.30
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-yl)-1-[7-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 131642465
2-[5-(1,3-benzodioxol-5-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155847601
2-(1-benzothiophen-3-yl)-1-[7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 131660849
1-[(7R)-7-[2-(dimethylamino)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-thiophen-3-ylethanone
CID 124821306
N-[2-[(7R)-5-(1,3-benzodioxol-5-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethyl]-2-methylpropanamide
CID 124821597
N-[[(7R)-5-(1,3-benzodioxole-5-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]methyl]methanesulfonamide
CID 124781960
(7R)-5-(1,3-benzodioxol-5-ylmethyl)-7-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 124796390
N-[2-[5-(1,3-benzodioxol-5-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethyl]cyclopropanecarboxamide
CID 131655421
[(7R)-7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-quinolin-2-ylmethanone
CID 124819603
N-[[5-(1,3-benzodioxol-5-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]methyl]ethanesulfonamide
CID 131678219
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97196722

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(7S)-7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(7S)-7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone (CID 124814359) is 2-(1,3-benzodioxol-5-yl)-1-[(7S)-7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[(7S)-7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[(7S)-7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone is CN(C)C[C@H]1CN(C(=O)Cc2ccc3c(c2)OCO3)Cc2ccnn21.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[(7S)-7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone?
The InChIKey is FDSWCURSPVLCOB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-20(2)9-15-11-21(10-14-5-6-19-22(14)15)18(23)8-13-3-4-16-17(7-13)25-12-24-16/h3-7,15H,8-12H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[(7S)-7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[(7S)-7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone has a molecular weight of 342.40 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[(7S)-7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone is sourced from PubChem (CID 124814359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).