1-tert-butyl-N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-5-propylpyrazole-3-carboxamide

C30H40N10O — CID 53465034

About 1-tert-butyl-N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-5-propylpyrazole-3-carboxamide

1-tert-butyl-N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-5-propylpyrazole-3-carboxamide (PubChem CID 53465034) has the molecular formula C30H40N10O and a molecular weight of 556.72 g/mol. Its IUPAC name is 1-tert-butyl-N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-5-propylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-5-propylpyrazole-3-carboxamide
• PubChem CID: 53465034
• Molecular Formula: C30H40N10O
• Molecular Weight: 556.72 g/mol
• Exact Mass: 556.34
• IUPAC Name: 1-tert-butyl-N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-5-propylpyrazole-3-carboxamide
• SMILES: CCCc1cc(C(=O)Nc2cnc(C)c(-n3cc(-c4cncc(N5CCN(CC)CC5)c4)nn3)c2)nn1C(C)(C)C
• InChI: InChI=1S/C30H40N10O/c1-7-9-24-16-26(35-40(24)30(4,5)6)29(41)33-23-15-28(21(3)32-18-23)39-20-27(34-36-39)22-14-25(19-31-17-22)38-12-10-37(8-2)11-13-38/h14-20H,7-13H2,1-6H3,(H,33,41)
• InChIKey: QGSFABIELWNVJG-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 109.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.72
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-tert-butyl-N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-5-propylpyrazole-3-carboxamide (CID 53465034) is 1-tert-butyl-N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-5-propylpyrazole-3-carboxamide.

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

The canonical SMILES for 1-tert-butyl-N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-5-propylpyrazole-3-carboxamide is CCCc1cc(C(=O)Nc2cnc(C)c(-n3cc(-c4cncc(N5CCN(CC)CC5)c4)nn3)c2)nn1C(C)(C)C.

What is the InChIKey of 1-tert-butyl-N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-5-propylpyrazole-3-carboxamide?

The InChIKey is QGSFABIELWNVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N10O/c1-7-9-24-16-26(35-40(24)30(4,5)6)29(41)33-23-15-28(21(3)32-18-23)39-20-27(34-36-39)22-14-25(19-31-17-22)38-12-10-37(8-2)11-13-38/h14-20H,7-13H2,1-6H3,(H,33,41).

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

1-tert-butyl-N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-5-propylpyrazole-3-carboxamide has a molecular weight of 556.72 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-N-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-5-propylpyrazole-3-carboxamide is sourced from PubChem (CID 53465034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).