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

C25H24ClF3N6O4 — CID 137025697

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

tert-butyl 4-[3-[3-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137025697) has the molecular formula C25H24ClF3N6O4 and a molecular weight of 564.95 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[3-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
• PubChem CID: 137025697
• Molecular Formula: C25H24ClF3N6O4
• Molecular Weight: 564.95 g/mol
• Exact Mass: 564.15
• IUPAC Name: tert-butyl 4-[3-[3-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4nc(-c5ccc(C(F)(F)F)cc5Cl)no4)cnn23)CC1
• InChI: InChI=1S/C25H24ClF3N6O4/c1-24(2,3)38-23(37)34-8-6-13(7-9-34)18-11-19(36)31-21-16(12-30-35(18)21)22-32-20(33-39-22)15-5-4-14(10-17(15)26)25(27,28)29/h4-5,10-13H,6-9H2,1-3H3,(H,31,36)
• InChIKey: VUGAFEAHVPYZLW-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 118.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.95
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[3-[3-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137025697) is tert-butyl 4-[3-[3-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[3-[3-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-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(-c4nc(-c5ccc(C(F)(F)F)cc5Cl)no4)cnn23)CC1.

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

The InChIKey is VUGAFEAHVPYZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N6O4/c1-24(2,3)38-23(37)34-8-6-13(7-9-34)18-11-19(36)31-21-16(12-30-35(18)21)22-32-20(33-39-22)15-5-4-14(10-17(15)26)25(27,28)29/h4-5,10-13H,6-9H2,1-3H3,(H,31,36).

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

tert-butyl 4-[3-[3-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 564.95 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[3-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137025697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).