4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

C16H15N3O4 — CID 135876767

IUPAC4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCc1[nH]nc2c1C(C(=O)c1ccc3c(c1)OCCO3)CC(=O)N2
InChIInChI=1S/C16H15N3O4/c1-8-14-10(7-13(20)17-16(14)19-18-8)15(21)9-2-3-11-12(6-9)23-5-4-22-11/h2-3,6,10H,4-5,7H2,1H3,(H2,17,18,19,20)
InChIKeyQWYIWTKPFCNKTO-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.80
Rot. Bonds2

About 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 135876767) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
PubChem CID135876767
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCc1[nH]nc2c1C(C(=O)c1ccc3c(c1)OCCO3)CC(=O)N2
InChIInChI=1S/C16H15N3O4/c1-8-14-10(7-13(20)17-16(14)19-18-8)15(21)9-2-3-11-12(6-9)23-5-4-22-11/h2-3,6,10H,4-5,7H2,1H3,(H2,17,18,19,20)
InChIKeyQWYIWTKPFCNKTO-UHFFFAOYSA-N
XLogP1.80
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-(4-methylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136860095
(4R)-4-(1,3-benzodioxole-5-carbonyl)-3-(4-methylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136860090
(4R)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-1-(4-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884699
4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986474
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 169421680
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 169415895
1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]phenyl]ethanone
CID 58913575
2,3-dihydro-1,4-benzodioxin-6-yl-(5-methyloxolan-2-yl)methanone
CID 81330292
6-azaspiro[2.5]octan-2-yl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 116573161
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylic acid
CID 144816963
methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylate
CID 123193611

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 135876767) is 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is Cc1[nH]nc2c1C(C(=O)c1ccc3c(c1)OCCO3)CC(=O)N2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is QWYIWTKPFCNKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-8-14-10(7-13(20)17-16(14)19-18-8)15(21)9-2-3-11-12(6-9)23-5-4-22-11/h2-3,6,10H,4-5,7H2,1H3,(H2,17,18,19,20).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 313.31 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 135876767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).