2-[3-(3-amino-1H-pyrazolo[4,3-b]pyridin-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one

C25H23FN6O2 — CID 122603894

About 2-[3-(3-amino-1H-pyrazolo[4,3-b]pyridin-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one

2-[3-(3-amino-1H-pyrazolo[4,3-b]pyridin-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one (PubChem CID 122603894) has the molecular formula C25H23FN6O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is 2-[3-(3-amino-1H-pyrazolo[4,3-b]pyridin-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one.

Molecular Properties

• Compound Name: 2-[3-(3-amino-1H-pyrazolo[4,3-b]pyridin-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
• PubChem CID: 122603894
• Molecular Formula: C25H23FN6O2
• Molecular Weight: 458.50 g/mol
• Exact Mass: 458.19
• IUPAC Name: 2-[3-(3-amino-1H-pyrazolo[4,3-b]pyridin-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
• SMILES: CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4ccc5[nH]nc(N)c5n4)c3CO)ncc2c1
• InChI: InChI=1S/C25H23FN6O2/c1-25(2,3)14-9-13-11-28-32(24(34)21(13)17(26)10-14)20-6-4-5-15(16(20)12-33)18-7-8-19-22(29-18)23(27)31-30-19/h4-11,33H,12H2,1-3H3,(H3,27,30,31)
• InChIKey: MJWHFLQQDVCHKH-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 122.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.50
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-amino-1H-pyrazolo[4,3-b]pyridin-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?

The IUPAC name of 2-[3-(3-amino-1H-pyrazolo[4,3-b]pyridin-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one (CID 122603894) is 2-[3-(3-amino-1H-pyrazolo[4,3-b]pyridin-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one.

What is the SMILES notation for 2-[3-(3-amino-1H-pyrazolo[4,3-b]pyridin-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?

The canonical SMILES for 2-[3-(3-amino-1H-pyrazolo[4,3-b]pyridin-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4ccc5[nH]nc(N)c5n4)c3CO)ncc2c1.

What is the InChIKey of 2-[3-(3-amino-1H-pyrazolo[4,3-b]pyridin-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?

The InChIKey is MJWHFLQQDVCHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2/c1-25(2,3)14-9-13-11-28-32(24(34)21(13)17(26)10-14)20-6-4-5-15(16(20)12-33)18-7-8-19-22(29-18)23(27)31-30-19/h4-11,33H,12H2,1-3H3,(H3,27,30,31).

What are the key properties of 2-[3-(3-amino-1H-pyrazolo[4,3-b]pyridin-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?

2-[3-(3-amino-1H-pyrazolo[4,3-b]pyridin-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one has a molecular weight of 458.50 g/mol, XLogP of 3.84, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-amino-1H-pyrazolo[4,3-b]pyridin-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one is sourced from PubChem (CID 122603894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).