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

C22H30N6O4 — CID 137018437

IUPACtert-butyl 4-[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4nnc(C(C)(C)C)o4)cnn23)CC1
InChIInChI=1S/C22H30N6O4/c1-21(2,3)19-26-25-18(31-19)14-12-23-28-15(11-16(29)24-17(14)28)13-7-9-27(10-8-13)20(30)32-22(4,5)6/h11-13H,7-10H2,1-6H3,(H,24,29)
InChIKeyXTMUIPHIIVJURJ-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.48
Rot. Bonds2

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

tert-butyl 4-[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137018437) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is tert-butyl 4-[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID137018437
Molecular FormulaC22H30N6O4
Molecular Weight442.52 g/mol
Exact Mass442.23
IUPAC Nametert-butyl 4-[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4nnc(C(C)(C)C)o4)cnn23)CC1
InChIInChI=1S/C22H30N6O4/c1-21(2,3)19-26-25-18(31-19)14-12-23-28-15(11-16(29)24-17(14)28)13-7-9-27(10-8-13)20(30)32-22(4,5)6/h11-13H,7-10H2,1-6H3,(H,24,29)
InChIKeyXTMUIPHIIVJURJ-UHFFFAOYSA-N
XLogP3.48
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

US10118930, Example 352
CID 137018395
US10118930, Example 463
CID 137018607
US10118930, Example 289
CID 137018651
US10118930, Example 92
CID 137018339
US10118930, Example 282
CID 137018426
US10118930, Example 321
CID 137018455
US10118930, Example 16
CID 137018461
US10118930, Example 358
CID 137018472
US10118930, Example 165
CID 137018489
US10118930, Example 173
CID 137018525
US10118930, Example 325
CID 137018531
US10118930, Example 322
CID 137018535

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137018437) is tert-butyl 4-[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-oxo-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)C)o4)cnn23)CC1.
What is the InChIKey of tert-butyl 4-[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is XTMUIPHIIVJURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4/c1-21(2,3)19-26-25-18(31-19)14-12-23-28-15(11-16(29)24-17(14)28)13-7-9-27(10-8-13)20(30)32-22(4,5)6/h11-13H,7-10H2,1-6H3,(H,24,29).
What are the key properties of tert-butyl 4-[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137018437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).