1-butyl-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C29H43N5O3 — CID 22135829

About 1-butyl-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione

1-butyl-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 22135829) has the molecular formula C29H43N5O3 and a molecular weight of 509.70 g/mol. Its IUPAC name is 1-butyl-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

• Compound Name: 1-butyl-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
• PubChem CID: 22135829
• Molecular Formula: C29H43N5O3
• Molecular Weight: 509.70 g/mol
• Exact Mass: 509.34
• IUPAC Name: 1-butyl-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
• SMILES: CCCCN1C(=O)C(C(O)C(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(C)cc3)c1C)CC2
• InChI: InChI=1S/C29H43N5O3/c1-7-8-15-33-27(36)25(26(35)19(2)3)30-28(37)29(33)13-16-32(17-14-29)18-24-21(5)31-34(22(24)6)23-11-9-20(4)10-12-23/h9-12,19,25-26,35H,7-8,13-18H2,1-6H3,(H,30,37)
• InChIKey: YDBPLAXNKFLVTR-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.70
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-butyl-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

The IUPAC name of 1-butyl-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 22135829) is 1-butyl-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

What is the SMILES notation for 1-butyl-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

The canonical SMILES for 1-butyl-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)C(C(O)C(C)C)NC(=O)C12CCN(Cc1c(C)nn(-c3ccc(C)cc3)c1C)CC2.

What is the InChIKey of 1-butyl-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

The InChIKey is YDBPLAXNKFLVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N5O3/c1-7-8-15-33-27(36)25(26(35)19(2)3)30-28(37)29(33)13-16-32(17-14-29)18-24-21(5)31-34(22(24)6)23-11-9-20(4)10-12-23/h9-12,19,25-26,35H,7-8,13-18H2,1-6H3,(H,30,37).

What are the key properties of 1-butyl-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

1-butyl-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 509.70 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-9-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-3-(1-hydroxy-2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 22135829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).