3-(1,3-benzothiazol-2-yl)-1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one

C18H20N4O2S — CID 91789134

IUPAC3-(1,3-benzothiazol-2-yl)-1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
SMILESCC(O)c1cc2n(n1)CCN(C(=O)CCc1nc3ccccc3s1)C2
InChIInChI=1S/C18H20N4O2S/c1-12(23)15-10-13-11-21(8-9-22(13)20-15)18(24)7-6-17-19-14-4-2-3-5-16(14)25-17/h2-5,10,12,23H,6-9,11H2,1H3
InChIKeyOUOWLXPHQHHYBH-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.52
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one

3-(1,3-benzothiazol-2-yl)-1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one (PubChem CID 91789134) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
PubChem CID91789134
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name3-(1,3-benzothiazol-2-yl)-1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
SMILESCC(O)c1cc2n(n1)CCN(C(=O)CCc1nc3ccccc3s1)C2
InChIInChI=1S/C18H20N4O2S/c1-12(23)15-10-13-11-21(8-9-22(13)20-15)18(24)7-6-17-19-14-4-2-3-5-16(14)25-17/h2-5,10,12,23H,6-9,11H2,1H3
InChIKeyOUOWLXPHQHHYBH-UHFFFAOYSA-N
XLogP2.52
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[3-(1,3-benzothiazol-2-yl)propanoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 51151486
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CID 4780297
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(2-methylindol-1-yl)propan-1-one
CID 91828367
3-(1H-benzimidazol-2-yl)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
CID 91766723
3-(1,3-benzothiazol-2-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one
CID 24667275
3-[3-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]-1H-benzimidazol-2-one
CID 91797624
3-[3-[2-[(1S)-1-hydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-oxopropyl]-1H-benzimidazol-2-one
CID 99998541
3-(1,3-benzothiazol-2-yl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 27660934
3-(1,3-benzothiazol-2-yl)-1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)propan-1-one
CID 146039543
3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 55131918
3-(1,3-benzothiazol-2-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60958041

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one (CID 91789134) is 3-(1,3-benzothiazol-2-yl)-1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one is CC(O)c1cc2n(n1)CCN(C(=O)CCc1nc3ccccc3s1)C2.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one?
The InChIKey is OUOWLXPHQHHYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-12(23)15-10-13-11-21(8-9-22(13)20-15)18(24)7-6-17-19-14-4-2-3-5-16(14)25-17/h2-5,10,12,23H,6-9,11H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one?
3-(1,3-benzothiazol-2-yl)-1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one has a molecular weight of 356.45 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one is sourced from PubChem (CID 91789134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).