2-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-carboxylic acid

C20H23F3N6O4 — CID 137026339

IUPAC2-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-carboxylic acid
SMILESCc1nn2c(C3CCN(C(=O)O)C(C(C)(C)C)C3)cc(=O)[nH]c2c1-c1nc(C(F)(F)F)no1
InChIInChI=1S/C20H23F3N6O4/c1-9-14(16-25-17(27-33-16)20(21,22)23)15-24-13(30)8-11(29(15)26-9)10-5-6-28(18(31)32)12(7-10)19(2,3)4/h8,10,12H,5-7H2,1-4H3,(H,24,30)(H,31,32)
InChIKeyFWCMJICHGRGBET-UHFFFAOYSA-N
MW468.44 g/mol
LogP3.67
Rot. Bonds2

About 2-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-carboxylic acid

2-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-carboxylic acid (PubChem CID 137026339) has the molecular formula C20H23F3N6O4 and a molecular weight of 468.44 g/mol. Its IUPAC name is 2-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-carboxylic acid.

Molecular Properties

Compound Name2-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-carboxylic acid
PubChem CID137026339
Molecular FormulaC20H23F3N6O4
Molecular Weight468.44 g/mol
Exact Mass468.17
IUPAC Name2-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-carboxylic acid
SMILESCc1nn2c(C3CCN(C(=O)O)C(C(C)(C)C)C3)cc(=O)[nH]c2c1-c1nc(C(F)(F)F)no1
InChIInChI=1S/C20H23F3N6O4/c1-9-14(16-25-17(27-33-16)20(21,22)23)15-24-13(30)8-11(29(15)26-9)10-5-6-28(18(31)32)12(7-10)19(2,3)4/h8,10,12H,5-7H2,1-4H3,(H,24,30)(H,31,32)
InChIKeyFWCMJICHGRGBET-UHFFFAOYSA-N
XLogP3.67
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-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-carboxylic acid with MolForge

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Related Compounds

2-methyl-7-piperidin-4-yl-3-(3-propyl-1,2,4-oxadiazol-5-yl)-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 155537049
US10118930, Example 341
CID 137018348
US10118930, Example 301
CID 137018329
US10118930, Example 302
CID 137018446
US10118930, Example 297
CID 137018610
US10118930, Example 339
CID 137018660
US10118930, Example 346
CID 137018676
US10118930, Example 350
CID 137018717
US10118930, Example 296
CID 137018741
US10118930, Example 300
CID 137018744
2-methyl-7-piperidin-4-yl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
CID 137026240
2-tert-butyl-4-[3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
CID 137026295

Frequently Asked Questions

What is the IUPAC name of 2-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-carboxylic acid?
The IUPAC name of 2-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-carboxylic acid (CID 137026339) is 2-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-carboxylic acid.
What is the SMILES notation for 2-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-carboxylic acid?
The canonical SMILES for 2-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-carboxylic acid is Cc1nn2c(C3CCN(C(=O)O)C(C(C)(C)C)C3)cc(=O)[nH]c2c1-c1nc(C(F)(F)F)no1.
What is the InChIKey of 2-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-carboxylic acid?
The InChIKey is FWCMJICHGRGBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O4/c1-9-14(16-25-17(27-33-16)20(21,22)23)15-24-13(30)8-11(29(15)26-9)10-5-6-28(18(31)32)12(7-10)19(2,3)4/h8,10,12H,5-7H2,1-4H3,(H,24,30)(H,31,32).
What are the key properties of 2-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-carboxylic acid?
2-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-carboxylic acid has a molecular weight of 468.44 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-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-carboxylic acid is sourced from PubChem (CID 137026339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).