1-(1-tert-butyl-5-propylpyrazol-3-yl)-2-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]ethanone

C31H41N9O — CID 159806722

About 1-(1-tert-butyl-5-propylpyrazol-3-yl)-2-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]ethanone

1-(1-tert-butyl-5-propylpyrazol-3-yl)-2-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]ethanone (PubChem CID 159806722) has the molecular formula C31H41N9O and a molecular weight of 555.73 g/mol. Its IUPAC name is 1-(1-tert-butyl-5-propylpyrazol-3-yl)-2-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-(1-tert-butyl-5-propylpyrazol-3-yl)-2-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]ethanone
• PubChem CID: 159806722
• Molecular Formula: C31H41N9O
• Molecular Weight: 555.73 g/mol
• Exact Mass: 555.34
• IUPAC Name: 1-(1-tert-butyl-5-propylpyrazol-3-yl)-2-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]ethanone
• SMILES: CCCc1cc(C(=O)Cc2cnc(C)c(-n3cc(-c4cncc(N5CCN(CC)CC5)c4)nn3)c2)nn1C(C)(C)C
• InChI: InChI=1S/C31H41N9O/c1-7-9-25-17-27(35-40(25)31(4,5)6)30(41)15-23-14-29(22(3)33-18-23)39-21-28(34-36-39)24-16-26(20-32-19-24)38-12-10-37(8-2)11-13-38/h14,16-21H,7-13,15H2,1-6H3
• InChIKey: NKMKZGWLYGVTRF-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 97.86 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.73
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-(1-tert-butyl-5-propylpyrazol-3-yl)-2-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]ethanone (CID 159806722) is 1-(1-tert-butyl-5-propylpyrazol-3-yl)-2-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]ethanone.

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

The canonical SMILES for 1-(1-tert-butyl-5-propylpyrazol-3-yl)-2-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]ethanone is CCCc1cc(C(=O)Cc2cnc(C)c(-n3cc(-c4cncc(N5CCN(CC)CC5)c4)nn3)c2)nn1C(C)(C)C.

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

The InChIKey is NKMKZGWLYGVTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N9O/c1-7-9-25-17-27(35-40(25)31(4,5)6)30(41)15-23-14-29(22(3)33-18-23)39-21-28(34-36-39)24-16-26(20-32-19-24)38-12-10-37(8-2)11-13-38/h14,16-21H,7-13,15H2,1-6H3.

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

1-(1-tert-butyl-5-propylpyrazol-3-yl)-2-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]ethanone has a molecular weight of 555.73 g/mol, XLogP of 4.50, 9 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-propylpyrazol-3-yl)-2-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]ethanone is sourced from PubChem (CID 159806722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).