tert-butyl 4-[5-oxo-3-[5-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

C23H29N9O4 — CID 137025801

About tert-butyl 4-[5-oxo-3-[5-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[5-oxo-3-[5-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137025801) has the molecular formula C23H29N9O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is tert-butyl 4-[5-oxo-3-[5-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-oxo-3-[5-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
• PubChem CID: 137025801
• Molecular Formula: C23H29N9O4
• Molecular Weight: 495.54 g/mol
• Exact Mass: 495.23
• IUPAC Name: tert-butyl 4-[5-oxo-3-[5-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4nnc(C(C)(C)n5cncn5)o4)cnn23)CC1
• InChI: InChI=1S/C23H29N9O4/c1-22(2,3)36-21(34)30-8-6-14(7-9-30)16-10-17(33)27-18-15(11-25-32(16)18)19-28-29-20(35-19)23(4,5)31-13-24-12-26-31/h10-14H,6-9H2,1-5H3,(H,27,33)
• InChIKey: JLYKOVMDEPGJCZ-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 149.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.54
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-oxo-3-[5-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-oxo-3-[5-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137025801) is tert-butyl 4-[5-oxo-3-[5-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-oxo-3-[5-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-oxo-3-[5-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4nnc(C(C)(C)n5cncn5)o4)cnn23)CC1.

What is the InChIKey of tert-butyl 4-[5-oxo-3-[5-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The InChIKey is JLYKOVMDEPGJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N9O4/c1-22(2,3)36-21(34)30-8-6-14(7-9-30)16-10-17(33)27-18-15(11-25-32(16)18)19-28-29-20(35-19)23(4,5)31-13-24-12-26-31/h10-14H,6-9H2,1-5H3,(H,27,33).

What are the key properties of tert-butyl 4-[5-oxo-3-[5-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

tert-butyl 4-[5-oxo-3-[5-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 495.54 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-oxo-3-[5-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137025801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).