1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridazin-4-yl]-6,7-dihydro-5H-pyrazolo[4,5-c]pyridin-4-one

C18H13F4N5O — CID 156735400

About 1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridazin-4-yl]-6,7-dihydro-5H-pyrazolo[4,5-c]pyridin-4-one

1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridazin-4-yl]-6,7-dihydro-5H-pyrazolo[4,5-c]pyridin-4-one (PubChem CID 156735400) has the molecular formula C18H13F4N5O and a molecular weight of 391.33 g/mol. Its IUPAC name is 1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridazin-4-yl]-6,7-dihydro-5H-pyrazolo[4,5-c]pyridin-4-one.

Molecular Properties

• Compound Name: 1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridazin-4-yl]-6,7-dihydro-5H-pyrazolo[4,5-c]pyridin-4-one
• PubChem CID: 156735400
• Molecular Formula: C18H13F4N5O
• Molecular Weight: 391.33 g/mol
• Exact Mass: 391.11
• IUPAC Name: 1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridazin-4-yl]-6,7-dihydro-5H-pyrazolo[4,5-c]pyridin-4-one
• SMILES: O=C1NCCc2c1cnn2-c1cnnc(Cc2cc(F)cc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C18H13F4N5O/c19-12-4-10(3-11(6-12)18(20,21)22)5-13-7-14(8-24-26-13)27-16-1-2-23-17(28)15(16)9-25-27/h3-4,6-9H,1-2,5H2,(H,23,28)
• InChIKey: SBTKUVIFQUFMMS-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.33
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridazin-4-yl]-6,7-dihydro-5H-pyrazolo[4,5-c]pyridin-4-one?

The IUPAC name of 1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridazin-4-yl]-6,7-dihydro-5H-pyrazolo[4,5-c]pyridin-4-one (CID 156735400) is 1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridazin-4-yl]-6,7-dihydro-5H-pyrazolo[4,5-c]pyridin-4-one.

What is the SMILES notation for 1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridazin-4-yl]-6,7-dihydro-5H-pyrazolo[4,5-c]pyridin-4-one?

The canonical SMILES for 1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridazin-4-yl]-6,7-dihydro-5H-pyrazolo[4,5-c]pyridin-4-one is O=C1NCCc2c1cnn2-c1cnnc(Cc2cc(F)cc(C(F)(F)F)c2)c1.

What is the InChIKey of 1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridazin-4-yl]-6,7-dihydro-5H-pyrazolo[4,5-c]pyridin-4-one?

The InChIKey is SBTKUVIFQUFMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N5O/c19-12-4-10(3-11(6-12)18(20,21)22)5-13-7-14(8-24-26-13)27-16-1-2-23-17(28)15(16)9-25-27/h3-4,6-9H,1-2,5H2,(H,23,28).

What are the key properties of 1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridazin-4-yl]-6,7-dihydro-5H-pyrazolo[4,5-c]pyridin-4-one?

1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridazin-4-yl]-6,7-dihydro-5H-pyrazolo[4,5-c]pyridin-4-one has a molecular weight of 391.33 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridazin-4-yl]-6,7-dihydro-5H-pyrazolo[4,5-c]pyridin-4-one is sourced from PubChem (CID 156735400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).