ethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate

C28H32N8O3 — CID 90272138

About ethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate

ethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate (PubChem CID 90272138) has the molecular formula C28H32N8O3 and a molecular weight of 528.62 g/mol. Its IUPAC name is ethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate
• PubChem CID: 90272138
• Molecular Formula: C28H32N8O3
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.26
• IUPAC Name: ethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate
• SMILES: CCOC(=O)N1CC(N2CCC(c3cc(NC(=O)c4cnn5cccnc45)n(-c4ccc(C)cc4)n3)CC2)C1
• InChI: InChI=1S/C28H32N8O3/c1-3-39-28(38)34-17-22(18-34)33-13-9-20(10-14-33)24-15-25(36(32-24)21-7-5-19(2)6-8-21)31-27(37)23-16-30-35-12-4-11-29-26(23)35/h4-8,11-12,15-16,20,22H,3,9-10,13-14,17-18H2,1-2H3,(H,31,37)
• InChIKey: WWVLBUCIAMCOJV-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 109.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate?

The IUPAC name of ethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate (CID 90272138) is ethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate.

What is the SMILES notation for ethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate?

The canonical SMILES for ethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate is CCOC(=O)N1CC(N2CCC(c3cc(NC(=O)c4cnn5cccnc45)n(-c4ccc(C)cc4)n3)CC2)C1.

What is the InChIKey of ethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate?

The InChIKey is WWVLBUCIAMCOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O3/c1-3-39-28(38)34-17-22(18-34)33-13-9-20(10-14-33)24-15-25(36(32-24)21-7-5-19(2)6-8-21)31-27(37)23-16-30-35-12-4-11-29-26(23)35/h4-8,11-12,15-16,20,22H,3,9-10,13-14,17-18H2,1-2H3,(H,31,37).

What are the key properties of ethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate?

ethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate has a molecular weight of 528.62 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 90272138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).