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

C22H16FN3O3 — CID 135986476

IUPAC4-(1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2cccc(F)c2)c2c1C(C(=O)c1cc3ccccc3o1)CC(=O)N2
InChIInChI=1S/C22H16FN3O3/c1-12-20-16(21(28)18-9-13-5-2-3-8-17(13)29-18)11-19(27)24-22(20)26(25-12)15-7-4-6-14(23)10-15/h2-10,16H,11H2,1H3,(H,24,27)
InChIKeyBXBPTTPDSVUKIK-UHFFFAOYSA-N
MW389.39 g/mol
LogP4.37
Rot. Bonds3

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

4-(1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135986476) has the molecular formula C22H16FN3O3 and a molecular weight of 389.39 g/mol. Its IUPAC name is 4-(1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-(1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135986476
Molecular FormulaC22H16FN3O3
Molecular Weight389.39 g/mol
Exact Mass389.12
IUPAC Name4-(1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2cccc(F)c2)c2c1C(C(=O)c1cc3ccccc3o1)CC(=O)N2
InChIInChI=1S/C22H16FN3O3/c1-12-20-16(21(28)18-9-13-5-2-3-8-17(13)29-18)11-19(27)24-22(20)26(25-12)15-7-4-6-14(23)10-15/h2-10,16H,11H2,1H3,(H,24,27)
InChIKeyBXBPTTPDSVUKIK-UHFFFAOYSA-N
XLogP4.37
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 54.37
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-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 4-(1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135986476) is 4-(1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-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-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 4-(1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(-c2cccc(F)c2)c2c1C(C(=O)c1cc3ccccc3o1)CC(=O)N2.
What is the InChIKey of 4-(1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is BXBPTTPDSVUKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O3/c1-12-20-16(21(28)18-9-13-5-2-3-8-17(13)29-18)11-19(27)24-22(20)26(25-12)15-7-4-6-14(23)10-15/h2-10,16H,11H2,1H3,(H,24,27).
What are the key properties of 4-(1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
4-(1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 389.39 g/mol, XLogP of 4.37, 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-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135986476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).