tert-butyl 4-[4-carbamoyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C25H30N8O4 — CID 89473488

About tert-butyl 4-[4-carbamoyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

tert-butyl 4-[4-carbamoyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 89473488) has the molecular formula C25H30N8O4 and a molecular weight of 506.57 g/mol. Its IUPAC name is tert-butyl 4-[4-carbamoyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-carbamoyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
• PubChem CID: 89473488
• Molecular Formula: C25H30N8O4
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.24
• IUPAC Name: tert-butyl 4-[4-carbamoyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
• SMILES: Cc1noc(-c2ccc(Nc3nn(C4(CC#N)CCN(C(=O)OC(C)(C)C)CC4)cc3C(N)=O)cc2)n1
• InChI: InChI=1S/C25H30N8O4/c1-16-28-22(37-31-16)17-5-7-18(8-6-17)29-21-19(20(27)34)15-33(30-21)25(9-12-26)10-13-32(14-11-25)23(35)36-24(2,3)4/h5-8,15H,9-11,13-14H2,1-4H3,(H2,27,34)(H,29,30)
• InChIKey: HFYFCONVTBKLGT-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 165.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-carbamoyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-carbamoyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 89473488) is tert-butyl 4-[4-carbamoyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-carbamoyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-carbamoyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is Cc1noc(-c2ccc(Nc3nn(C4(CC#N)CCN(C(=O)OC(C)(C)C)CC4)cc3C(N)=O)cc2)n1.

What is the InChIKey of tert-butyl 4-[4-carbamoyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?

The InChIKey is HFYFCONVTBKLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O4/c1-16-28-22(37-31-16)17-5-7-18(8-6-17)29-21-19(20(27)34)15-33(30-21)25(9-12-26)10-13-32(14-11-25)23(35)36-24(2,3)4/h5-8,15H,9-11,13-14H2,1-4H3,(H2,27,34)(H,29,30).

What are the key properties of tert-butyl 4-[4-carbamoyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?

tert-butyl 4-[4-carbamoyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 506.57 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-carbamoyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 89473488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).