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

C21H28N6O4 — CID 137018220

IUPACtert-butyl 4-[5-oxo-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)c1noc(-c2cnn3c(C4CCN(C(=O)OC(C)(C)C)CC4)cc(=O)[nH]c23)n1
InChIInChI=1S/C21H28N6O4/c1-12(2)17-24-19(31-25-17)14-11-22-27-15(10-16(28)23-18(14)27)13-6-8-26(9-7-13)20(29)30-21(3,4)5/h10-13H,6-9H2,1-5H3,(H,23,28)
InChIKeyWUJHTGFIUHELMV-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.31
Rot. Bonds3

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

tert-butyl 4-[5-oxo-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137018220) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is tert-butyl 4-[5-oxo-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-oxo-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID137018220
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Nametert-butyl 4-[5-oxo-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)c1noc(-c2cnn3c(C4CCN(C(=O)OC(C)(C)C)CC4)cc(=O)[nH]c23)n1
InChIInChI=1S/C21H28N6O4/c1-12(2)17-24-19(31-25-17)14-11-22-27-15(10-16(28)23-18(14)27)13-6-8-26(9-7-13)20(29)30-21(3,4)5/h10-13H,6-9H2,1-5H3,(H,23,28)
InChIKeyWUJHTGFIUHELMV-UHFFFAOYSA-N
XLogP3.31
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-oxo-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-oxo-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137018220) is tert-butyl 4-[5-oxo-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-oxo-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-oxo-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)c1noc(-c2cnn3c(C4CCN(C(=O)OC(C)(C)C)CC4)cc(=O)[nH]c23)n1.
What is the InChIKey of tert-butyl 4-[5-oxo-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is WUJHTGFIUHELMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-12(2)17-24-19(31-25-17)14-11-22-27-15(10-16(28)23-18(14)27)13-6-8-26(9-7-13)20(29)30-21(3,4)5/h10-13H,6-9H2,1-5H3,(H,23,28).
What are the key properties of tert-butyl 4-[5-oxo-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-oxo-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-oxo-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137018220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).