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

C22H15F2N3O3 — CID 135986363

IUPAC4-(1-benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2ccc(F)cc2F)c2c1C(C(=O)c1cc3ccccc3o1)CC(=O)N2
InChIInChI=1S/C22H15F2N3O3/c1-11-20-14(21(29)18-8-12-4-2-3-5-17(12)30-18)10-19(28)25-22(20)27(26-11)16-7-6-13(23)9-15(16)24/h2-9,14H,10H2,1H3,(H,25,28)
InChIKeyVWTKJDQPOYRKNP-UHFFFAOYSA-N
MW407.38 g/mol
LogP4.51
Rot. Bonds3

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

4-(1-benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135986363) has the molecular formula C22H15F2N3O3 and a molecular weight of 407.38 g/mol. Its IUPAC name is 4-(1-benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-(1-benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135986363
Molecular FormulaC22H15F2N3O3
Molecular Weight407.38 g/mol
Exact Mass407.11
IUPAC Name4-(1-benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2ccc(F)cc2F)c2c1C(C(=O)c1cc3ccccc3o1)CC(=O)N2
InChIInChI=1S/C22H15F2N3O3/c1-11-20-14(21(29)18-8-12-4-2-3-5-17(12)30-18)10-19(28)25-22(20)27(26-11)16-7-6-13(23)9-15(16)24/h2-9,14H,10H2,1H3,(H,25,28)
InChIKeyVWTKJDQPOYRKNP-UHFFFAOYSA-N
XLogP4.51
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 54.51
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-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 4-(1-benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135986363) is 4-(1-benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 4-(1-benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(-c2ccc(F)cc2F)c2c1C(C(=O)c1cc3ccccc3o1)CC(=O)N2.
What is the InChIKey of 4-(1-benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is VWTKJDQPOYRKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3O3/c1-11-20-14(21(29)18-8-12-4-2-3-5-17(12)30-18)10-19(28)25-22(20)27(26-11)16-7-6-13(23)9-15(16)24/h2-9,14H,10H2,1H3,(H,25,28).
What are the key properties of 4-(1-benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
4-(1-benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 407.38 g/mol, XLogP of 4.51, 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-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135986363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).