(4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-[2-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C18H13ClF3N5O — CID 135940965

About (4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-[2-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-[2-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135940965) has the molecular formula C18H13ClF3N5O and a molecular weight of 407.78 g/mol. Its IUPAC name is (4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-[2-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: (4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-[2-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 135940965
• Molecular Formula: C18H13ClF3N5O
• Molecular Weight: 407.78 g/mol
• Exact Mass: 407.08
• IUPAC Name: (4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-[2-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: Cc1nn(-c2ccc(Cl)nn2)c2c1[C@H](c1ccccc1C(F)(F)F)CC(=O)N2
• InChI: InChI=1S/C18H13ClF3N5O/c1-9-16-11(10-4-2-3-5-12(10)18(20,21)22)8-15(28)23-17(16)27(26-9)14-7-6-13(19)24-25-14/h2-7,11H,8H2,1H3,(H,23,28)/t11-/m0/s1
• InChIKey: CODFDYNEOUXYDU-NSHDSACASA-N
• XLogP: 4.12
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.78
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-[2-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The IUPAC name of (4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-[2-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135940965) is (4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-[2-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

What is the SMILES notation for (4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-[2-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The canonical SMILES for (4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-[2-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(-c2ccc(Cl)nn2)c2c1[C@H](c1ccccc1C(F)(F)F)CC(=O)N2.

What is the InChIKey of (4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-[2-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The InChIKey is CODFDYNEOUXYDU-NSHDSACASA-N. The full InChI is InChI=1S/C18H13ClF3N5O/c1-9-16-11(10-4-2-3-5-12(10)18(20,21)22)8-15(28)23-17(16)27(26-9)14-7-6-13(19)24-25-14/h2-7,11H,8H2,1H3,(H,23,28)/t11-/m0/s1.

What are the key properties of (4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-[2-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

(4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-[2-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 407.78 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-[2-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135940965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).