3-ethyl-3-(4-iodophenyl)-1-[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one

C28H34IN3O — CID 160535417

About 3-ethyl-3-(4-iodophenyl)-1-[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one

3-ethyl-3-(4-iodophenyl)-1-[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one (PubChem CID 160535417) has the molecular formula C28H34IN3O and a molecular weight of 555.50 g/mol. Its IUPAC name is 3-ethyl-3-(4-iodophenyl)-1-[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one.

Molecular Properties

• Compound Name: 3-ethyl-3-(4-iodophenyl)-1-[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one
• PubChem CID: 160535417
• Molecular Formula: C28H34IN3O
• Molecular Weight: 555.50 g/mol
• Exact Mass: 555.17
• IUPAC Name: 3-ethyl-3-(4-iodophenyl)-1-[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one
• SMILES: CCC(CC)(CC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)CC2(C)C)c1ccc(I)cc1
• InChI: InChI=1S/C28H34IN3O/c1-6-28(7-2,21-13-15-22(29)16-14-21)18-24(33)25-19(3)31-32-26(25)30-23(17-27(32,4)5)20-11-9-8-10-12-20/h8-16,23,30H,6-7,17-18H2,1-5H3/t23-/m1/s1
• InChIKey: QWBZJRPCMSGAND-HSZRJFAPSA-N
• XLogP: 7.42
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.50
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-(4-iodophenyl)-1-[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one?

The IUPAC name of 3-ethyl-3-(4-iodophenyl)-1-[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one (CID 160535417) is 3-ethyl-3-(4-iodophenyl)-1-[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one.

What is the SMILES notation for 3-ethyl-3-(4-iodophenyl)-1-[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one?

The canonical SMILES for 3-ethyl-3-(4-iodophenyl)-1-[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one is CCC(CC)(CC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)CC2(C)C)c1ccc(I)cc1.

What is the InChIKey of 3-ethyl-3-(4-iodophenyl)-1-[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one?

The InChIKey is QWBZJRPCMSGAND-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H34IN3O/c1-6-28(7-2,21-13-15-22(29)16-14-21)18-24(33)25-19(3)31-32-26(25)30-23(17-27(32,4)5)20-11-9-8-10-12-20/h8-16,23,30H,6-7,17-18H2,1-5H3/t23-/m1/s1.

What are the key properties of 3-ethyl-3-(4-iodophenyl)-1-[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one?

3-ethyl-3-(4-iodophenyl)-1-[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one has a molecular weight of 555.50 g/mol, XLogP of 7.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-3-(4-iodophenyl)-1-[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]pentan-1-one is sourced from PubChem (CID 160535417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).