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

C20H16FN3O3 — CID 135652212

IUPAC4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2ccc(F)cc2)c2c1C(c1ccc3c(c1)OCO3)CC(=O)N2
InChIInChI=1S/C20H16FN3O3/c1-11-19-15(12-2-7-16-17(8-12)27-10-26-16)9-18(25)22-20(19)24(23-11)14-5-3-13(21)4-6-14/h2-8,15H,9-10H2,1H3,(H,22,25)
InChIKeyFXFPRPCBOJEGBQ-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.52
Rot. Bonds2

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

4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135652212) has the molecular formula C20H16FN3O3 and a molecular weight of 365.36 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135652212
Molecular FormulaC20H16FN3O3
Molecular Weight365.36 g/mol
Exact Mass365.12
IUPAC Name4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2ccc(F)cc2)c2c1C(c1ccc3c(c1)OCO3)CC(=O)N2
InChIInChI=1S/C20H16FN3O3/c1-11-19-15(12-2-7-16-17(8-12)27-10-26-16)9-18(25)22-20(19)24(23-11)14-5-3-13(21)4-6-14/h2-8,15H,9-10H2,1H3,(H,22,25)
InChIKeyFXFPRPCBOJEGBQ-UHFFFAOYSA-N
XLogP3.52
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.52
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-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135652212) is 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-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-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(-c2ccc(F)cc2)c2c1C(c1ccc3c(c1)OCO3)CC(=O)N2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is FXFPRPCBOJEGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O3/c1-11-19-15(12-2-7-16-17(8-12)27-10-26-16)9-18(25)22-20(19)24(23-11)14-5-3-13(21)4-6-14/h2-8,15H,9-10H2,1H3,(H,22,25).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 365.36 g/mol, XLogP of 3.52, 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-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135652212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).