4-(3-chloro-4-hydroxyphenyl)-3-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C18H14ClN7O2 — CID 135658489

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

4-(3-chloro-4-hydroxyphenyl)-3-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135658489) has the molecular formula C18H14ClN7O2 and a molecular weight of 395.81 g/mol. Its IUPAC name is 4-(3-chloro-4-hydroxyphenyl)-3-methyl-1-([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: 4-(3-chloro-4-hydroxyphenyl)-3-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 135658489
• Molecular Formula: C18H14ClN7O2
• Molecular Weight: 395.81 g/mol
• Exact Mass: 395.09
• IUPAC Name: 4-(3-chloro-4-hydroxyphenyl)-3-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: Cc1nn(-c2ccc3nncn3n2)c2c1C(c1ccc(O)c(Cl)c1)CC(=O)N2
• InChI: InChI=1S/C18H14ClN7O2/c1-9-17-11(10-2-3-13(27)12(19)6-10)7-16(28)21-18(17)26(23-9)15-5-4-14-22-20-8-25(14)24-15/h2-6,8,11,27H,7H2,1H3,(H,21,28)
• InChIKey: IKHOAVZKPJZQPG-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 110.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.81
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-hydroxyphenyl)-3-methyl-1-([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 4-(3-chloro-4-hydroxyphenyl)-3-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135658489) is 4-(3-chloro-4-hydroxyphenyl)-3-methyl-1-([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 4-(3-chloro-4-hydroxyphenyl)-3-methyl-1-([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 4-(3-chloro-4-hydroxyphenyl)-3-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(-c2ccc3nncn3n2)c2c1C(c1ccc(O)c(Cl)c1)CC(=O)N2.

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

The InChIKey is IKHOAVZKPJZQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN7O2/c1-9-17-11(10-2-3-13(27)12(19)6-10)7-16(28)21-18(17)26(23-9)15-5-4-14-22-20-8-25(14)24-15/h2-6,8,11,27H,7H2,1H3,(H,21,28).

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

4-(3-chloro-4-hydroxyphenyl)-3-methyl-1-([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 395.81 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-4-hydroxyphenyl)-3-methyl-1-([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 135658489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).