(4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C21H16F3N3O3 — CID 135894036

About (4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135894036) has the molecular formula C21H16F3N3O3 and a molecular weight of 415.37 g/mol. Its IUPAC name is (4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: (4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 135894036
• Molecular Formula: C21H16F3N3O3
• Molecular Weight: 415.37 g/mol
• Exact Mass: 415.11
• IUPAC Name: (4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: O=C1C[C@H](c2ccc(C(F)(F)F)cc2)c2cnn(Cc3ccc4c(c3)OCO4)c2N1
• InChI: InChI=1S/C21H16F3N3O3/c22-21(23,24)14-4-2-13(3-5-14)15-8-19(28)26-20-16(15)9-25-27(20)10-12-1-6-17-18(7-12)30-11-29-17/h1-7,9,15H,8,10-11H2,(H,26,28)/t15-/m1/s1
• InChIKey: BMKSERPYABUBPI-OAHLLOKOSA-N
• XLogP: 4.15
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.37
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The IUPAC name of (4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135894036) is (4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

What is the SMILES notation for (4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The canonical SMILES for (4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is O=C1C[C@H](c2ccc(C(F)(F)F)cc2)c2cnn(Cc3ccc4c(c3)OCO4)c2N1.

What is the InChIKey of (4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The InChIKey is BMKSERPYABUBPI-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H16F3N3O3/c22-21(23,24)14-4-2-13(3-5-14)15-8-19(28)26-20-16(15)9-25-27(20)10-12-1-6-17-18(7-12)30-11-29-17/h1-7,9,15H,8,10-11H2,(H,26,28)/t15-/m1/s1.

What are the key properties of (4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

(4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 415.37 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135894036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).