(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-[3-[3-(trifluoromethyl)phenyl]pentan-3-ylamino]methanol

C27H33F3N4O — CID 142866840

About (7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-[3-[3-(trifluoromethyl)phenyl]pentan-3-ylamino]methanol

(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-[3-[3-(trifluoromethyl)phenyl]pentan-3-ylamino]methanol (PubChem CID 142866840) has the molecular formula C27H33F3N4O and a molecular weight of 486.58 g/mol. Its IUPAC name is (7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-[3-[3-(trifluoromethyl)phenyl]pentan-3-ylamino]methanol.

Molecular Properties

• Compound Name: (7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-[3-[3-(trifluoromethyl)phenyl]pentan-3-ylamino]methanol
• PubChem CID: 142866840
• Molecular Formula: C27H33F3N4O
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.26
• IUPAC Name: (7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-[3-[3-(trifluoromethyl)phenyl]pentan-3-ylamino]methanol
• SMILES: CCC(CC)(NC(O)c1cnn2c1NC(c1ccccc1)CC2(C)C)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H33F3N4O/c1-5-26(6-2,19-13-10-14-20(15-19)27(28,29)30)33-24(35)21-17-31-34-23(21)32-22(16-25(34,3)4)18-11-8-7-9-12-18/h7-15,17,22,24,32-33,35H,5-6,16H2,1-4H3
• InChIKey: NSLYJQKVVRPHIO-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 62.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-[3-[3-(trifluoromethyl)phenyl]pentan-3-ylamino]methanol?

The IUPAC name of (7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-[3-[3-(trifluoromethyl)phenyl]pentan-3-ylamino]methanol (CID 142866840) is (7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-[3-[3-(trifluoromethyl)phenyl]pentan-3-ylamino]methanol.

What is the SMILES notation for (7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-[3-[3-(trifluoromethyl)phenyl]pentan-3-ylamino]methanol?

The canonical SMILES for (7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-[3-[3-(trifluoromethyl)phenyl]pentan-3-ylamino]methanol is CCC(CC)(NC(O)c1cnn2c1NC(c1ccccc1)CC2(C)C)c1cccc(C(F)(F)F)c1.

What is the InChIKey of (7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-[3-[3-(trifluoromethyl)phenyl]pentan-3-ylamino]methanol?

The InChIKey is NSLYJQKVVRPHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O/c1-5-26(6-2,19-13-10-14-20(15-19)27(28,29)30)33-24(35)21-17-31-34-23(21)32-22(16-25(34,3)4)18-11-8-7-9-12-18/h7-15,17,22,24,32-33,35H,5-6,16H2,1-4H3.

What are the key properties of (7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-[3-[3-(trifluoromethyl)phenyl]pentan-3-ylamino]methanol?

(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-[3-[3-(trifluoromethyl)phenyl]pentan-3-ylamino]methanol has a molecular weight of 486.58 g/mol, XLogP of 6.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-[3-[3-(trifluoromethyl)phenyl]pentan-3-ylamino]methanol is sourced from PubChem (CID 142866840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).