(4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C26H22ClN7O2 — CID 136909723

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

(4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136909723) has the molecular formula C26H22ClN7O2 and a molecular weight of 499.96 g/mol. Its IUPAC name is (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 136909723
• Molecular Formula: C26H22ClN7O2
• Molecular Weight: 499.96 g/mol
• Exact Mass: 499.15
• IUPAC Name: (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: Cc1nn(-c2ccc3nnc(C)n3n2)c2c1[C@H](c1ccc(OCc3ccc(Cl)cc3)cc1)CC(=O)N2
• InChI: InChI=1S/C26H22ClN7O2/c1-15-25-21(18-5-9-20(10-6-18)36-14-17-3-7-19(27)8-4-17)13-24(35)28-26(25)34(31-15)23-12-11-22-30-29-16(2)33(22)32-23/h3-12,21H,13-14H2,1-2H3,(H,28,35)/t21-/m0/s1
• InChIKey: ZTIGUAAGMWAIHI-NRFANRHFSA-N
• XLogP: 4.63
• TPSA: 99.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.96
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136909723) is (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

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

The canonical SMILES for (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(-c2ccc3nnc(C)n3n2)c2c1[C@H](c1ccc(OCc3ccc(Cl)cc3)cc1)CC(=O)N2.

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

The InChIKey is ZTIGUAAGMWAIHI-NRFANRHFSA-N. The full InChI is InChI=1S/C26H22ClN7O2/c1-15-25-21(18-5-9-20(10-6-18)36-14-17-3-7-19(27)8-4-17)13-24(35)28-26(25)34(31-15)23-12-11-22-30-29-16(2)33(22)32-23/h3-12,21H,13-14H2,1-2H3,(H,28,35)/t21-/m0/s1.

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

(4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 499.96 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136909723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).