4-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C24H21N3O3 — CID 135986295

IUPAC4-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1ccc(-n2nc(C)c3c2NC(=O)CC3C(=O)c2cc3ccccc3o2)cc1C
InChIInChI=1S/C24H21N3O3/c1-13-8-9-17(10-14(13)2)27-24-22(15(3)26-27)18(12-21(28)25-24)23(29)20-11-16-6-4-5-7-19(16)30-20/h4-11,18H,12H2,1-3H3,(H,25,28)
InChIKeyGPBCHXWRGKCNCC-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.85
Rot. Bonds3

About 4-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

4-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135986295) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135986295
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name4-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1ccc(-n2nc(C)c3c2NC(=O)CC3C(=O)c2cc3ccccc3o2)cc1C
InChIInChI=1S/C24H21N3O3/c1-13-8-9-17(10-14(13)2)27-24-22(15(3)26-27)18(12-21(28)25-24)23(29)20-11-16-6-4-5-7-19(16)30-20/h4-11,18H,12H2,1-3H3,(H,25,28)
InChIKeyGPBCHXWRGKCNCC-UHFFFAOYSA-N
XLogP4.85
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 4-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135986295) is 4-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 4-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 4-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1ccc(-n2nc(C)c3c2NC(=O)CC3C(=O)c2cc3ccccc3o2)cc1C.
What is the InChIKey of 4-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is GPBCHXWRGKCNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-13-8-9-17(10-14(13)2)27-24-22(15(3)26-27)18(12-21(28)25-24)23(29)20-11-16-6-4-5-7-19(16)30-20/h4-11,18H,12H2,1-3H3,(H,25,28).
What are the key properties of 4-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
4-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 399.45 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135986295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).