6-tert-butyl-2-[[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one

C21H31N5O — CID 126924017

About 6-tert-butyl-2-[[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one

6-tert-butyl-2-[[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one (PubChem CID 126924017) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 6-tert-butyl-2-[[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one.

Molecular Properties

• Compound Name: 6-tert-butyl-2-[[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
• PubChem CID: 126924017
• Molecular Formula: C21H31N5O
• Molecular Weight: 369.51 g/mol
• Exact Mass: 369.25
• IUPAC Name: 6-tert-butyl-2-[[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
• SMILES: CC(C)(C)c1ccc(=O)n(CC2CCCN2Cc2cc3n(n2)CCCC3)n1
• InChI: InChI=1S/C21H31N5O/c1-21(2,3)19-9-10-20(27)26(23-19)15-18-8-6-11-24(18)14-16-13-17-7-4-5-12-25(17)22-16/h9-10,13,18H,4-8,11-12,14-15H2,1-3H3
• InChIKey: LDQVOQKCJFDFCT-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 55.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.51
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-tert-butyl-2-[[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one (CID 126924017) is 6-tert-butyl-2-[[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one.

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

The canonical SMILES for 6-tert-butyl-2-[[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CC2CCCN2Cc2cc3n(n2)CCCC3)n1.

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

The InChIKey is LDQVOQKCJFDFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-21(2,3)19-9-10-20(27)26(23-19)15-18-8-6-11-24(18)14-16-13-17-7-4-5-12-25(17)22-16/h9-10,13,18H,4-8,11-12,14-15H2,1-3H3.

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

6-tert-butyl-2-[[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one has a molecular weight of 369.51 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-2-[[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126924017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).