4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

C22H21N3O5 — CID 169415895

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCOc1ccc(-c2[nH]nc3c2C(c2ccc4c(c2)OCCO4)CC(=O)N3)c(OC)c1
InChIInChI=1S/C22H21N3O5/c1-27-13-4-5-14(17(10-13)28-2)21-20-15(11-19(26)23-22(20)25-24-21)12-3-6-16-18(9-12)30-8-7-29-16/h3-6,9-10,15H,7-8,11H2,1-2H3,(H2,23,24,25,26)
InChIKeyUYHKSDUYGNGTKA-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.34
Rot. Bonds4

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 169415895) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
PubChem CID169415895
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCOc1ccc(-c2[nH]nc3c2C(c2ccc4c(c2)OCCO4)CC(=O)N3)c(OC)c1
InChIInChI=1S/C22H21N3O5/c1-27-13-4-5-14(17(10-13)28-2)21-20-15(11-19(26)23-22(20)25-24-21)12-3-6-16-18(9-12)30-8-7-29-16/h3-6,9-10,15H,7-8,11H2,1-2H3,(H2,23,24,25,26)
InChIKeyUYHKSDUYGNGTKA-UHFFFAOYSA-N
XLogP3.34
TPSA94.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
(4R)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136915567
3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 169418224
3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione
CID 82082678
3-[3-(4-methoxyphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoic acid
CID 169416965
(4R)-5,7-dimethoxy-4-(4-methoxyphenyl)-3,4-dihydro-1H-quinolin-2-one
CID 7248901
4-(3-methoxy-4-pyrrolidin-1-ylphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 171913942
9-(4-methoxyphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 2984139
9-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,6,8,9-tetrahydropyrazolo[5,4-f]quinolin-7-one
CID 169414693
2-[2-methoxy-4-[(4S)-6-oxo-3-phenyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]phenoxy]acetamide
CID 135906156
(4S)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,4-dihydro-1H-quinolin-2-one
CID 707554
4-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-pyridin-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 169419907

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 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) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is COc1ccc(-c2[nH]nc3c2C(c2ccc4c(c2)OCCO4)CC(=O)N3)c(OC)c1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is UYHKSDUYGNGTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-27-13-4-5-14(17(10-13)28-2)21-20-15(11-19(26)23-22(20)25-24-21)12-3-6-16-18(9-12)30-8-7-29-16/h3-6,9-10,15H,7-8,11H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 407.43 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 169415895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).