1-(1-tert-butyl-5-methylpyrazol-3-yl)-2-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone

C30H39N9O — CID 159800327

About 1-(1-tert-butyl-5-methylpyrazol-3-yl)-2-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone

1-(1-tert-butyl-5-methylpyrazol-3-yl)-2-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone (PubChem CID 159800327) has the molecular formula C30H39N9O and a molecular weight of 541.70 g/mol. Its IUPAC name is 1-(1-tert-butyl-5-methylpyrazol-3-yl)-2-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-(1-tert-butyl-5-methylpyrazol-3-yl)-2-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone
• PubChem CID: 159800327
• Molecular Formula: C30H39N9O
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.33
• IUPAC Name: 1-(1-tert-butyl-5-methylpyrazol-3-yl)-2-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone
• SMILES: Cc1ncc(CC(=O)c2cc(C)n(C(C)(C)C)n2)cc1-n1cc(-c2cncc(N3CCN(C(C)C)CC3)c2)nn1
• InChI: InChI=1S/C30H39N9O/c1-20(2)36-8-10-37(11-9-36)25-15-24(17-31-18-25)27-19-38(35-33-27)28-13-23(16-32-22(28)4)14-29(40)26-12-21(3)39(34-26)30(5,6)7/h12-13,15-20H,8-11,14H2,1-7H3
• InChIKey: NJRXOHMHTWELRT-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 97.86 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-5-methylpyrazol-3-yl)-2-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone?

The IUPAC name of 1-(1-tert-butyl-5-methylpyrazol-3-yl)-2-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone (CID 159800327) is 1-(1-tert-butyl-5-methylpyrazol-3-yl)-2-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone.

What is the SMILES notation for 1-(1-tert-butyl-5-methylpyrazol-3-yl)-2-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone?

The canonical SMILES for 1-(1-tert-butyl-5-methylpyrazol-3-yl)-2-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone is Cc1ncc(CC(=O)c2cc(C)n(C(C)(C)C)n2)cc1-n1cc(-c2cncc(N3CCN(C(C)C)CC3)c2)nn1.

What is the InChIKey of 1-(1-tert-butyl-5-methylpyrazol-3-yl)-2-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone?

The InChIKey is NJRXOHMHTWELRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N9O/c1-20(2)36-8-10-37(11-9-36)25-15-24(17-31-18-25)27-19-38(35-33-27)28-13-23(16-32-22(28)4)14-29(40)26-12-21(3)39(34-26)30(5,6)7/h12-13,15-20H,8-11,14H2,1-7H3.

What are the key properties of 1-(1-tert-butyl-5-methylpyrazol-3-yl)-2-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone?

1-(1-tert-butyl-5-methylpyrazol-3-yl)-2-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone has a molecular weight of 541.70 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-tert-butyl-5-methylpyrazol-3-yl)-2-[6-methyl-5-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 159800327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).