5-(1,3-benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

C21H18N4O2S — CID 72700574

IUPAC5-(1,3-benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1c2cc(COc3ccccc3)nn2CCN1Cc1nc2ccccc2s1
InChIInChI=1S/C21H18N4O2S/c26-21-18-12-15(14-27-16-6-2-1-3-7-16)23-25(18)11-10-24(21)13-20-22-17-8-4-5-9-19(17)28-20/h1-9,12H,10-11,13-14H2
InChIKeyCHKHZSBMUZVBCI-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.73
Rot. Bonds5

About 5-(1,3-benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

5-(1,3-benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 72700574) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID72700574
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name5-(1,3-benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1c2cc(COc3ccccc3)nn2CCN1Cc1nc2ccccc2s1
InChIInChI=1S/C21H18N4O2S/c26-21-18-12-15(14-27-16-6-2-1-3-7-16)23-25(18)11-10-24(21)13-20-22-17-8-4-5-9-19(17)28-20/h1-9,12H,10-11,13-14H2
InChIKeyCHKHZSBMUZVBCI-UHFFFAOYSA-N
XLogP3.73
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-ethylpyrimidin-2-yl)methyl]-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 158598241
5-[(4-fluorophenyl)methyl]-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 123625077
5-[(2,3-difluorophenyl)methyl]-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 123551618
5-[(3-fluoro-5-methylphenyl)methyl]-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 157264643
5-(6-ethyl-2-pyridinyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67975619
5-(6-methylpyridazin-3-yl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67976051
5-(oxan-4-yl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 72703406
5-(6-methylpyrazin-2-yl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67973649
5-(3-methyl-2-pyridinyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67973971
5-[6-(dimethylamino)-5-fluoro-2-pyridinyl]-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67974517
5-[(2-fluoro-2-methylcyclopropyl)methyl]-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
CID 158478677
5-(2-methoxy-6-methylpyrimidin-4-yl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67973692

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 5-(1,3-benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 72700574) is 5-(1,3-benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is O=C1c2cc(COc3ccccc3)nn2CCN1Cc1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is CHKHZSBMUZVBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c26-21-18-12-15(14-27-16-6-2-1-3-7-16)23-25(18)11-10-24(21)13-20-22-17-8-4-5-9-19(17)28-20/h1-9,12H,10-11,13-14H2.
What are the key properties of 5-(1,3-benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
5-(1,3-benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 390.47 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-ylmethyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 72700574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).