3-[3-ethoxy-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propyl]-5-methyl-1,2-oxazole

C23H23F3N4O2 — CID 123896003

IUPAC3-[3-ethoxy-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propyl]-5-methyl-1,2-oxazole
SMILESCCOCC(C)(Cc1cc(C)on1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIInChI=1S/C23H23F3N4O2/c1-4-31-14-22(3,12-18-11-15(2)32-29-18)20-9-10-27-21-19(13-28-30(20)21)16-5-7-17(8-6-16)23(24,25)26/h5-11,13H,4,12,14H2,1-3H3
InChIKeyQHQSGJSHTIBITQ-UHFFFAOYSA-N
MW444.46 g/mol
LogP5.25
Rot. Bonds7

About 3-[3-ethoxy-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propyl]-5-methyl-1,2-oxazole

3-[3-ethoxy-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propyl]-5-methyl-1,2-oxazole (PubChem CID 123896003) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is 3-[3-ethoxy-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propyl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[3-ethoxy-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propyl]-5-methyl-1,2-oxazole
PubChem CID123896003
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name3-[3-ethoxy-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propyl]-5-methyl-1,2-oxazole
SMILESCCOCC(C)(Cc1cc(C)on1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIInChI=1S/C23H23F3N4O2/c1-4-31-14-22(3,12-18-11-15(2)32-29-18)20-9-10-27-21-19(13-28-30(20)21)16-5-7-17(8-6-16)23(24,25)26/h5-11,13H,4,12,14H2,1-3H3
InChIKeyQHQSGJSHTIBITQ-UHFFFAOYSA-N
XLogP5.25
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxy-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propyl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[3-ethoxy-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propyl]-5-methyl-1,2-oxazole (CID 123896003) is 3-[3-ethoxy-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propyl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[3-ethoxy-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propyl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[3-ethoxy-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propyl]-5-methyl-1,2-oxazole is CCOCC(C)(Cc1cc(C)on1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12.
What is the InChIKey of 3-[3-ethoxy-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propyl]-5-methyl-1,2-oxazole?
The InChIKey is QHQSGJSHTIBITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-4-31-14-22(3,12-18-11-15(2)32-29-18)20-9-10-27-21-19(13-28-30(20)21)16-5-7-17(8-6-16)23(24,25)26/h5-11,13H,4,12,14H2,1-3H3.
What are the key properties of 3-[3-ethoxy-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propyl]-5-methyl-1,2-oxazole?
3-[3-ethoxy-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propyl]-5-methyl-1,2-oxazole has a molecular weight of 444.46 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethoxy-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 123896003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).