4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C22H21N3O3 — CID 135653431

IUPAC4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1cc(C)cc(-n2nc(C)c3c2NC(=O)CC3c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H21N3O3/c1-12-6-13(2)8-16(7-12)25-22-21(14(3)24-25)17(10-20(26)23-22)15-4-5-18-19(9-15)28-11-27-18/h4-9,17H,10-11H2,1-3H3,(H,23,26)
InChIKeyCHEPBOUOCOHTQI-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.00
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135653431) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135653431
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1cc(C)cc(-n2nc(C)c3c2NC(=O)CC3c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H21N3O3/c1-12-6-13(2)8-16(7-12)25-22-21(14(3)24-25)17(10-20(26)23-22)15-4-5-18-19(9-15)28-11-27-18/h4-9,17H,10-11H2,1-3H3,(H,23,26)
InChIKeyCHEPBOUOCOHTQI-UHFFFAOYSA-N
XLogP4.00
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135653431) is 4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1cc(C)cc(-n2nc(C)c3c2NC(=O)CC3c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is CHEPBOUOCOHTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-12-6-13(2)8-16(7-12)25-22-21(14(3)24-25)17(10-20(26)23-22)15-4-5-18-19(9-15)28-11-27-18/h4-9,17H,10-11H2,1-3H3,(H,23,26).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 375.43 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135653431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).