2-[4-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-methylphenyl]benzonitrile

C32H34N4O3 — CID 67008655

About 2-[4-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-methylphenyl]benzonitrile

2-[4-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-methylphenyl]benzonitrile (PubChem CID 67008655) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-[4-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-methylphenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-methylphenyl]benzonitrile
• PubChem CID: 67008655
• Molecular Formula: C32H34N4O3
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.26
• IUPAC Name: 2-[4-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-methylphenyl]benzonitrile
• SMILES: CCCc1c(Cc2ccc(-c3ccccc3C#N)c(C)c2)c(=O)n(C2CCC3(CC2)OCCO3)c2ccnn12
• InChI: InChI=1S/C32H34N4O3/c1-3-6-29-28(20-23-9-10-26(22(2)19-23)27-8-5-4-7-24(27)21-33)31(37)35(30-13-16-34-36(29)30)25-11-14-32(15-12-25)38-17-18-39-32/h4-5,7-10,13,16,19,25H,3,6,11-12,14-15,17-18,20H2,1-2H3
• InChIKey: AGCJHYQCIKZIBS-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 81.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-methylphenyl]benzonitrile?

The IUPAC name of 2-[4-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-methylphenyl]benzonitrile (CID 67008655) is 2-[4-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-methylphenyl]benzonitrile.

What is the SMILES notation for 2-[4-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-methylphenyl]benzonitrile?

The canonical SMILES for 2-[4-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-methylphenyl]benzonitrile is CCCc1c(Cc2ccc(-c3ccccc3C#N)c(C)c2)c(=O)n(C2CCC3(CC2)OCCO3)c2ccnn12.

What is the InChIKey of 2-[4-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-methylphenyl]benzonitrile?

The InChIKey is AGCJHYQCIKZIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-3-6-29-28(20-23-9-10-26(22(2)19-23)27-8-5-4-7-24(27)21-33)31(37)35(30-13-16-34-36(29)30)25-11-14-32(15-12-25)38-17-18-39-32/h4-5,7-10,13,16,19,25H,3,6,11-12,14-15,17-18,20H2,1-2H3.

What are the key properties of 2-[4-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-methylphenyl]benzonitrile?

2-[4-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-methylphenyl]benzonitrile has a molecular weight of 522.65 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(1,4-dioxaspiro[4.5]decan-8-yl)-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]-2-methylphenyl]benzonitrile is sourced from PubChem (CID 67008655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).