3-ethyl-5-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylpyrazolo[1,5-a]pyrimidine

C32H30N8 — CID 68752679

About 3-ethyl-5-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylpyrazolo[1,5-a]pyrimidine

3-ethyl-5-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylpyrazolo[1,5-a]pyrimidine (PubChem CID 68752679) has the molecular formula C32H30N8 and a molecular weight of 526.65 g/mol. Its IUPAC name is 3-ethyl-5-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 3-ethyl-5-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylpyrazolo[1,5-a]pyrimidine
• PubChem CID: 68752679
• Molecular Formula: C32H30N8
• Molecular Weight: 526.65 g/mol
• Exact Mass: 526.26
• IUPAC Name: 3-ethyl-5-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylpyrazolo[1,5-a]pyrimidine
• SMILES: CCc1cnn2cc(-c3ccccc3)c(-c3ccc(CN4CC(c5nc(-c6cccc(C)n6)n[nH]5)C4)cc3)nc12
• InChI: InChI=1S/C32H30N8/c1-3-23-16-33-40-20-27(24-9-5-4-6-10-24)29(35-32(23)40)25-14-12-22(13-15-25)17-39-18-26(19-39)30-36-31(38-37-30)28-11-7-8-21(2)34-28/h4-16,20,26H,3,17-19H2,1-2H3,(H,36,37,38)
• InChIKey: XNCUFLXRSAOSJW-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 87.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.65
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylpyrazolo[1,5-a]pyrimidine?

The IUPAC name of 3-ethyl-5-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylpyrazolo[1,5-a]pyrimidine (CID 68752679) is 3-ethyl-5-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylpyrazolo[1,5-a]pyrimidine.

What is the SMILES notation for 3-ethyl-5-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylpyrazolo[1,5-a]pyrimidine?

The canonical SMILES for 3-ethyl-5-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylpyrazolo[1,5-a]pyrimidine is CCc1cnn2cc(-c3ccccc3)c(-c3ccc(CN4CC(c5nc(-c6cccc(C)n6)n[nH]5)C4)cc3)nc12.

What is the InChIKey of 3-ethyl-5-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylpyrazolo[1,5-a]pyrimidine?

The InChIKey is XNCUFLXRSAOSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N8/c1-3-23-16-33-40-20-27(24-9-5-4-6-10-24)29(35-32(23)40)25-14-12-22(13-15-25)17-39-18-26(19-39)30-36-31(38-37-30)28-11-7-8-21(2)34-28/h4-16,20,26H,3,17-19H2,1-2H3,(H,36,37,38).

What are the key properties of 3-ethyl-5-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylpyrazolo[1,5-a]pyrimidine?

3-ethyl-5-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylpyrazolo[1,5-a]pyrimidine has a molecular weight of 526.65 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 68752679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).