5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one

C15H17N3O3 — CID 167997152

IUPAC5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1C2CCNN2C=CN1CC1COc2ccccc2O1
InChIInChI=1S/C15H17N3O3/c19-15-12-5-6-16-18(12)8-7-17(15)9-11-10-20-13-3-1-2-4-14(13)21-11/h1-4,7-8,11-12,16H,5-6,9-10H2
InChIKeyCTXHKJZARCOYSM-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.72
Rot. Bonds2

About 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one

5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 167997152) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID167997152
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1C2CCNN2C=CN1CC1COc2ccccc2O1
InChIInChI=1S/C15H17N3O3/c19-15-12-5-6-16-18(12)8-7-17(15)9-11-10-20-13-3-1-2-4-14(13)21-11/h1-4,7-8,11-12,16H,5-6,9-10H2
InChIKeyCTXHKJZARCOYSM-UHFFFAOYSA-N
XLogP0.72
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
CID 34754535
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
CID 6933956
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-one
CID 13253821
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylimidazolidine-2,4,5-trione
CID 9375612
5,6-dichloro-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
CID 40598633
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-ol
CID 60643705
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559214
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazolo[1,5-a]pyrazin-4-one
CID 154884077
(3S)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylpiperazine
CID 104977057
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylpiperazine
CID 65448473

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one (CID 167997152) is 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one is O=C1C2CCNN2C=CN1CC1COc2ccccc2O1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is CTXHKJZARCOYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c19-15-12-5-6-16-18(12)8-7-17(15)9-11-10-20-13-3-1-2-4-14(13)21-11/h1-4,7-8,11-12,16H,5-6,9-10H2.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 287.32 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 167997152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).