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

C19H22N4OS — CID 131660849

IUPAC2-(1-benzothiophen-3-yl)-1-[7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
SMILESCN(C)CC1CN(C(=O)Cc2csc3ccccc23)Cc2ccnn21
InChIInChI=1S/C19H22N4OS/c1-21(2)10-16-12-22(11-15-7-8-20-23(15)16)19(24)9-14-13-25-18-6-4-3-5-17(14)18/h3-8,13,16H,9-12H2,1-2H3
InChIKeyAUMNSUFNTIRRNB-UHFFFAOYSA-N
MW354.48 g/mol
LogP2.79
Rot. Bonds4

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

2-(1-benzothiophen-3-yl)-1-[7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone (PubChem CID 131660849) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-1-[7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-1-[7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
PubChem CID131660849
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name2-(1-benzothiophen-3-yl)-1-[7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
SMILESCN(C)CC1CN(C(=O)Cc2csc3ccccc23)Cc2ccnn21
InChIInChI=1S/C19H22N4OS/c1-21(2)10-16-12-22(11-15-7-8-20-23(15)16)19(24)9-14-13-25-18-6-4-3-5-17(14)18/h3-8,13,16H,9-12H2,1-2H3
InChIKeyAUMNSUFNTIRRNB-UHFFFAOYSA-N
XLogP2.79
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(7R)-7-[2-(dimethylamino)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-thiophen-3-ylethanone
CID 124821306
[(7R)-7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-quinolin-2-ylmethanone
CID 124819603
2-(1-benzothiophen-3-yl)-1-[5-(ethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]ethanone
CID 131638860
2-(1-benzothiophen-3-yl)-1-[(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone
CID 97477420
1-[(3R,3aS,6aS)-3-[(dimethylamino)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-2-(1-benzothiophen-3-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155849841
1-(1-benzothiophen-3-ylmethyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66053015
2-pyridin-2-yl-1-[7-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 133142158
1-[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(1-benzothiophen-3-yl)ethanone
CID 124830985
N-[2-[5-(2-pyridin-2-ylacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethyl]methanesulfonamide
CID 133140458
2-[5-(3-methylbutanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 131693706
1-[4-[(2S,4S)-4-aminooxan-2-yl]piperidin-1-yl]-2-(1-benzothiophen-3-yl)ethanone
CID 129347257
3-[1-[2-(1-benzothiophen-3-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137159068

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-1-[7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone?
The IUPAC name of 2-(1-benzothiophen-3-yl)-1-[7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone (CID 131660849) is 2-(1-benzothiophen-3-yl)-1-[7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-1-[7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-1-[7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone is CN(C)CC1CN(C(=O)Cc2csc3ccccc23)Cc2ccnn21.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-1-[7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone?
The InChIKey is AUMNSUFNTIRRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-21(2)10-16-12-22(11-15-7-8-20-23(15)16)19(24)9-14-13-25-18-6-4-3-5-17(14)18/h3-8,13,16H,9-12H2,1-2H3.
What are the key properties of 2-(1-benzothiophen-3-yl)-1-[7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone?
2-(1-benzothiophen-3-yl)-1-[7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone has a molecular weight of 354.48 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-1-[7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone is sourced from PubChem (CID 131660849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).