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

C22H19N3O4 — CID 136860095

IUPAC(4S)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-(4-methylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCc1ccc(-c2[nH]nc3c2[C@@H](C(=O)c2ccc4c(c2)OCCO4)CC(=O)N3)cc1
InChIInChI=1S/C22H19N3O4/c1-12-2-4-13(5-3-12)20-19-15(11-18(26)23-22(19)25-24-20)21(27)14-6-7-16-17(10-14)29-9-8-28-16/h2-7,10,15H,8-9,11H2,1H3,(H2,23,24,25,26)/t15-/m0/s1
InChIKeyWKJQRJOXDUHWCL-HNNXBMFYSA-N
MW389.41 g/mol
LogP3.47
Rot. Bonds3

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

(4S)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-(4-methylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 136860095) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is (4S)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-(4-methylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-(4-methylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
PubChem CID136860095
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name(4S)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-(4-methylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCc1ccc(-c2[nH]nc3c2[C@@H](C(=O)c2ccc4c(c2)OCCO4)CC(=O)N3)cc1
InChIInChI=1S/C22H19N3O4/c1-12-2-4-13(5-3-12)20-19-15(11-18(26)23-22(19)25-24-20)21(27)14-6-7-16-17(10-14)29-9-8-28-16/h2-7,10,15H,8-9,11H2,1H3,(H2,23,24,25,26)/t15-/m0/s1
InChIKeyWKJQRJOXDUHWCL-HNNXBMFYSA-N
XLogP3.47
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-(1,3-benzodioxole-5-carbonyl)-3-(4-methylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136860090
4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 135876767
(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
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
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methyl-2-pyridinyl)methanone
CID 63840653
1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]phenyl]ethanone
CID 58913575
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-4-yl)methanone
CID 24688672
2,3-dihydro-1,4-benzodioxin-6-yl-(5-methyloxolan-2-yl)methanone
CID 81330292
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1,2-bis(4-methylphenyl)ethanone
CID 2115674

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-(4-methylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of (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) is (4S)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-(4-methylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-(4-methylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for (4S)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-(4-methylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is Cc1ccc(-c2[nH]nc3c2[C@@H](C(=O)c2ccc4c(c2)OCCO4)CC(=O)N3)cc1.
What is the InChIKey of (4S)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-(4-methylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is WKJQRJOXDUHWCL-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-12-2-4-13(5-3-12)20-19-15(11-18(26)23-22(19)25-24-20)21(27)14-6-7-16-17(10-14)29-9-8-28-16/h2-7,10,15H,8-9,11H2,1H3,(H2,23,24,25,26)/t15-/m0/s1.
What are the key properties of (4S)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-(4-methylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
(4S)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-(4-methylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 389.41 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-(4-methylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136860095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).