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

C20H23F3N6O4 — CID 137026340

IUPACtert-butyl 4-[2-methyl-5-oxo-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCc1nn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c2c1-c1nc(C(F)(F)F)no1
InChIInChI=1S/C20H23F3N6O4/c1-10-14(16-25-17(27-33-16)20(21,22)23)15-24-13(30)9-12(29(15)26-10)11-5-7-28(8-6-11)18(31)32-19(2,3)4/h9,11H,5-8H2,1-4H3,(H,24,30)
InChIKeySSHVILJYVBOQJD-UHFFFAOYSA-N
MW468.44 g/mol
LogP3.51
Rot. Bonds2

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

tert-butyl 4-[2-methyl-5-oxo-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137026340) has the molecular formula C20H23F3N6O4 and a molecular weight of 468.44 g/mol. Its IUPAC name is tert-butyl 4-[2-methyl-5-oxo-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-methyl-5-oxo-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID137026340
Molecular FormulaC20H23F3N6O4
Molecular Weight468.44 g/mol
Exact Mass468.17
IUPAC Nametert-butyl 4-[2-methyl-5-oxo-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCc1nn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c2c1-c1nc(C(F)(F)F)no1
InChIInChI=1S/C20H23F3N6O4/c1-10-14(16-25-17(27-33-16)20(21,22)23)15-24-13(30)9-12(29(15)26-10)11-5-7-28(8-6-11)18(31)32-19(2,3)4/h9,11H,5-8H2,1-4H3,(H,24,30)
InChIKeySSHVILJYVBOQJD-UHFFFAOYSA-N
XLogP3.51
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-methyl-5-oxo-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-methyl-5-oxo-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137026340) is tert-butyl 4-[2-methyl-5-oxo-3-[3-(trifluoromethyl)-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-[2-methyl-5-oxo-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-methyl-5-oxo-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is Cc1nn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c2c1-c1nc(C(F)(F)F)no1.
What is the InChIKey of tert-butyl 4-[2-methyl-5-oxo-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is SSHVILJYVBOQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O4/c1-10-14(16-25-17(27-33-16)20(21,22)23)15-24-13(30)9-12(29(15)26-10)11-5-7-28(8-6-11)18(31)32-19(2,3)4/h9,11H,5-8H2,1-4H3,(H,24,30).
What are the key properties of tert-butyl 4-[2-methyl-5-oxo-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-methyl-5-oxo-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 468.44 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-methyl-5-oxo-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137026340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).