1-[7-methyl-3-(6-phenyl-3-pyridinyl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one

C29H28N8O2 — CID 90706975

About 1-[7-methyl-3-(6-phenyl-3-pyridinyl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one

1-[7-methyl-3-(6-phenyl-3-pyridinyl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one (PubChem CID 90706975) has the molecular formula C29H28N8O2 and a molecular weight of 520.60 g/mol. Its IUPAC name is 1-[7-methyl-3-(6-phenyl-3-pyridinyl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[7-methyl-3-(6-phenyl-3-pyridinyl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one
• PubChem CID: 90706975
• Molecular Formula: C29H28N8O2
• Molecular Weight: 520.60 g/mol
• Exact Mass: 520.23
• IUPAC Name: 1-[7-methyl-3-(6-phenyl-3-pyridinyl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one
• SMILES: CCC(=O)c1c(C2CCN(C(=O)c3ncn[nH]3)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1C
• InChI: InChI=1S/C29H28N8O2/c1-3-24(38)25-18(2)37-28(22(16-33-37)21-9-10-23(30-15-21)19-7-5-4-6-8-19)34-26(25)20-11-13-36(14-12-20)29(39)27-31-17-32-35-27/h4-10,15-17,20H,3,11-14H2,1-2H3,(H,31,32,35)
• InChIKey: KONUBUMBVHGELW-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 122.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.60
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[7-methyl-3-(6-phenyl-3-pyridinyl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one?

The IUPAC name of 1-[7-methyl-3-(6-phenyl-3-pyridinyl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one (CID 90706975) is 1-[7-methyl-3-(6-phenyl-3-pyridinyl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one.

What is the SMILES notation for 1-[7-methyl-3-(6-phenyl-3-pyridinyl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one?

The canonical SMILES for 1-[7-methyl-3-(6-phenyl-3-pyridinyl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one is CCC(=O)c1c(C2CCN(C(=O)c3ncn[nH]3)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1C.

What is the InChIKey of 1-[7-methyl-3-(6-phenyl-3-pyridinyl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one?

The InChIKey is KONUBUMBVHGELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O2/c1-3-24(38)25-18(2)37-28(22(16-33-37)21-9-10-23(30-15-21)19-7-5-4-6-8-19)34-26(25)20-11-13-36(14-12-20)29(39)27-31-17-32-35-27/h4-10,15-17,20H,3,11-14H2,1-2H3,(H,31,32,35).

What are the key properties of 1-[7-methyl-3-(6-phenyl-3-pyridinyl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one?

1-[7-methyl-3-(6-phenyl-3-pyridinyl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one has a molecular weight of 520.60 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-methyl-3-(6-phenyl-3-pyridinyl)-5-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one is sourced from PubChem (CID 90706975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).