4-[di(propan-2-yl)amino]-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]butan-1-one

C23H31F3N4O — CID 147516970

About 4-[di(propan-2-yl)amino]-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]butan-1-one

4-[di(propan-2-yl)amino]-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]butan-1-one (PubChem CID 147516970) has the molecular formula C23H31F3N4O and a molecular weight of 436.52 g/mol. Its IUPAC name is 4-[di(propan-2-yl)amino]-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[di(propan-2-yl)amino]-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]butan-1-one
• PubChem CID: 147516970
• Molecular Formula: C23H31F3N4O
• Molecular Weight: 436.52 g/mol
• Exact Mass: 436.24
• IUPAC Name: 4-[di(propan-2-yl)amino]-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]butan-1-one
• SMILES: CC(C)N(CCCC(=O)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F)C(C)C
• InChI: InChI=1S/C23H31F3N4O/c1-15(2)29(16(3)4)12-8-11-20(31)18-14-27-30-21(23(24,25)26)13-19(28-22(18)30)17-9-6-5-7-10-17/h5-7,9-10,14-16,19,21,28H,8,11-13H2,1-4H3
• InChIKey: FKKLMUPMQMGBBM-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.52
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[di(propan-2-yl)amino]-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]butan-1-one?

The IUPAC name of 4-[di(propan-2-yl)amino]-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]butan-1-one (CID 147516970) is 4-[di(propan-2-yl)amino]-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]butan-1-one.

What is the SMILES notation for 4-[di(propan-2-yl)amino]-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]butan-1-one?

The canonical SMILES for 4-[di(propan-2-yl)amino]-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]butan-1-one is CC(C)N(CCCC(=O)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F)C(C)C.

What is the InChIKey of 4-[di(propan-2-yl)amino]-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]butan-1-one?

The InChIKey is FKKLMUPMQMGBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N4O/c1-15(2)29(16(3)4)12-8-11-20(31)18-14-27-30-21(23(24,25)26)13-19(28-22(18)30)17-9-6-5-7-10-17/h5-7,9-10,14-16,19,21,28H,8,11-13H2,1-4H3.

What are the key properties of 4-[di(propan-2-yl)amino]-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]butan-1-one?

4-[di(propan-2-yl)amino]-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]butan-1-one has a molecular weight of 436.52 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[di(propan-2-yl)amino]-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]butan-1-one is sourced from PubChem (CID 147516970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).