6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyridazin-3-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C29H22N6O2 — CID 134306078

About 6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyridazin-3-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one

6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyridazin-3-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 134306078) has the molecular formula C29H22N6O2 and a molecular weight of 486.54 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyridazin-3-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyridazin-3-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 134306078
• Molecular Formula: C29H22N6O2
• Molecular Weight: 486.54 g/mol
• Exact Mass: 486.18
• IUPAC Name: 6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyridazin-3-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one
• SMILES: COc1ccc(-c2c(Nc3cccnn3)nc3c(-c4ccccc4)c(-c4ccccc4)[nH]n3c2=O)cc1
• InChI: InChI=1S/C29H22N6O2/c1-37-22-16-14-20(15-17-22)25-27(31-23-13-8-18-30-33-23)32-28-24(19-9-4-2-5-10-19)26(34-35(28)29(25)36)21-11-6-3-7-12-21/h2-18,34H,1H3,(H,31,33)
• InChIKey: YTJCDHJXFUYLBL-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.54
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyridazin-3-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyridazin-3-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 134306078) is 6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyridazin-3-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyridazin-3-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyridazin-3-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1ccc(-c2c(Nc3cccnn3)nc3c(-c4ccccc4)c(-c4ccccc4)[nH]n3c2=O)cc1.

What is the InChIKey of 6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyridazin-3-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The InChIKey is YTJCDHJXFUYLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N6O2/c1-37-22-16-14-20(15-17-22)25-27(31-23-13-8-18-30-33-23)32-28-24(19-9-4-2-5-10-19)26(34-35(28)29(25)36)21-11-6-3-7-12-21/h2-18,34H,1H3,(H,31,33).

What are the key properties of 6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyridazin-3-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one?

6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyridazin-3-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 486.54 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyridazin-3-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 134306078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).