6-tert-butyl-2-[[1-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one

C21H29N7O — CID 126924132

About 6-tert-butyl-2-[[1-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one

6-tert-butyl-2-[[1-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one (PubChem CID 126924132) has the molecular formula C21H29N7O and a molecular weight of 395.51 g/mol. Its IUPAC name is 6-tert-butyl-2-[[1-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one.

Molecular Properties

• Compound Name: 6-tert-butyl-2-[[1-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one
• PubChem CID: 126924132
• Molecular Formula: C21H29N7O
• Molecular Weight: 395.51 g/mol
• Exact Mass: 395.24
• IUPAC Name: 6-tert-butyl-2-[[1-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one
• SMILES: CC(C)c1cc(N2CCCC2Cn2nc(C(C)(C)C)ccc2=O)n2ncnc2n1
• InChI: InChI=1S/C21H29N7O/c1-14(2)16-11-18(28-20(24-16)22-13-23-28)26-10-6-7-15(26)12-27-19(29)9-8-17(25-27)21(3,4)5/h8-9,11,13-15H,6-7,10,12H2,1-5H3
• InChIKey: NVDFONWOQBHNNF-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 81.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.51
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[1-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one?

The IUPAC name of 6-tert-butyl-2-[[1-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one (CID 126924132) is 6-tert-butyl-2-[[1-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one.

What is the SMILES notation for 6-tert-butyl-2-[[1-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one?

The canonical SMILES for 6-tert-butyl-2-[[1-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one is CC(C)c1cc(N2CCCC2Cn2nc(C(C)(C)C)ccc2=O)n2ncnc2n1.

What is the InChIKey of 6-tert-butyl-2-[[1-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one?

The InChIKey is NVDFONWOQBHNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O/c1-14(2)16-11-18(28-20(24-16)22-13-23-28)26-10-6-7-15(26)12-27-19(29)9-8-17(25-27)21(3,4)5/h8-9,11,13-15H,6-7,10,12H2,1-5H3.

What are the key properties of 6-tert-butyl-2-[[1-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one?

6-tert-butyl-2-[[1-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one has a molecular weight of 395.51 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-2-[[1-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126924132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).