3-(4-iodophenyl)-N-[1-(2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]pentan-3-amine

C28H35IN4 — CID 142866525

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

3-(4-iodophenyl)-N-[1-(2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]pentan-3-amine (PubChem CID 142866525) has the molecular formula C28H35IN4 and a molecular weight of 554.52 g/mol. Its IUPAC name is 3-(4-iodophenyl)-N-[1-(2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]pentan-3-amine.

Molecular Properties

• Compound Name: 3-(4-iodophenyl)-N-[1-(2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]pentan-3-amine
• PubChem CID: 142866525
• Molecular Formula: C28H35IN4
• Molecular Weight: 554.52 g/mol
• Exact Mass: 554.19
• IUPAC Name: 3-(4-iodophenyl)-N-[1-(2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]pentan-3-amine
• SMILES: C=C(NC(CC)(CC)c1ccc(I)cc1)c1c(C)nn2c1NC(c1ccccc1)CC2(C)C
• InChI: InChI=1S/C28H35IN4/c1-7-28(8-2,22-14-16-23(29)17-15-22)31-19(3)25-20(4)32-33-26(25)30-24(18-27(33,5)6)21-12-10-9-11-13-21/h9-17,24,30-31H,3,7-8,18H2,1-2,4-6H3
• InChIKey: JQWBBLIQQJAVBI-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 41.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.52
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
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-(4-iodophenyl)-N-[1-(2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]pentan-3-amine?

The IUPAC name of 3-(4-iodophenyl)-N-[1-(2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]pentan-3-amine (CID 142866525) is 3-(4-iodophenyl)-N-[1-(2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]pentan-3-amine.

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

The canonical SMILES for 3-(4-iodophenyl)-N-[1-(2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]pentan-3-amine is C=C(NC(CC)(CC)c1ccc(I)cc1)c1c(C)nn2c1NC(c1ccccc1)CC2(C)C.

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

The InChIKey is JQWBBLIQQJAVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35IN4/c1-7-28(8-2,22-14-16-23(29)17-15-22)31-19(3)25-20(4)32-33-26(25)30-24(18-27(33,5)6)21-12-10-9-11-13-21/h9-17,24,30-31H,3,7-8,18H2,1-2,4-6H3.

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

3-(4-iodophenyl)-N-[1-(2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]pentan-3-amine has a molecular weight of 554.52 g/mol, XLogP of 7.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-iodophenyl)-N-[1-(2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]pentan-3-amine is sourced from PubChem (CID 142866525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).