(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

C23H21N3O4 — CID 136884699

IUPAC(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
SMILESCc1ccc(-n2nc(C)c3c2NC(=O)C[C@H]3C(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C23H21N3O4/c1-13-3-6-16(7-4-13)26-23-21(14(2)25-26)17(12-20(27)24-23)22(28)15-5-8-18-19(11-15)30-10-9-29-18/h3-8,11,17H,9-10,12H2,1-2H3,(H,24,27)/t17-/m1/s1
InChIKeyHFFZEQYVGCCLBF-QGZVFWFLSA-N
MW403.44 g/mol
LogP3.57
Rot. Bonds3

About (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

(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 (PubChem CID 136884699) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136884699
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name(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
SMILESCc1ccc(-n2nc(C)c3c2NC(=O)C[C@H]3C(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C23H21N3O4/c1-13-3-6-16(7-4-13)26-23-21(14(2)25-26)17(12-20(27)24-23)22(28)15-5-8-18-19(11-15)30-10-9-29-18/h3-8,11,17H,9-10,12H2,1-2H3,(H,24,27)/t17-/m1/s1
InChIKeyHFFZEQYVGCCLBF-QGZVFWFLSA-N
XLogP3.57
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
1-(3,4-dimethylphenyl)-3-methyl-4-(4-methylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986284
4-(4-ethylbenzoyl)-1-(4-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986225
(4R)-4-(2,4-dimethylbenzoyl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884341
(4S)-4-(3,4-dimethylbenzoyl)-1-(4-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884724
(4S)-4-(3,4-dimethylbenzoyl)-3-methyl-1-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884708
(4R)-1-(3-ethylphenyl)-3-methyl-4-(4-methylbenzoyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884646
(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
4-(3-chlorobenzoyl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986485
(4S)-4-(3-chlorobenzoyl)-1-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884745
1-(3,5-dimethylphenyl)-4-(4-fluoro-3-methoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986483
4-(2-chlorobenzoyl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986264

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(-n2nc(C)c3c2NC(=O)C[C@H]3C(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of (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?
The InChIKey is HFFZEQYVGCCLBF-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-13-3-6-16(7-4-13)26-23-21(14(2)25-26)17(12-20(27)24-23)22(28)15-5-8-18-19(11-15)30-10-9-29-18/h3-8,11,17H,9-10,12H2,1-2H3,(H,24,27)/t17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 403.44 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136884699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).