5-[3-[(E)-1-[(E)-2,2-dimethylhept-3-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-propylphenyl)-1H-pyrazol-3-amine

C32H48FN3O — CID 176949531

About 5-[3-[(E)-1-[(E)-2,2-dimethylhept-3-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-propylphenyl)-1H-pyrazol-3-amine

5-[3-[(E)-1-[(E)-2,2-dimethylhept-3-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-propylphenyl)-1H-pyrazol-3-amine (PubChem CID 176949531) has the molecular formula C32H48FN3O and a molecular weight of 509.75 g/mol. Its IUPAC name is 5-[3-[(E)-1-[(E)-2,2-dimethylhept-3-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-propylphenyl)-1H-pyrazol-3-amine.

Molecular Properties

• Compound Name: 5-[3-[(E)-1-[(E)-2,2-dimethylhept-3-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-propylphenyl)-1H-pyrazol-3-amine
• PubChem CID: 176949531
• Molecular Formula: C32H48FN3O
• Molecular Weight: 509.75 g/mol
• Exact Mass: 509.38
• IUPAC Name: 5-[3-[(E)-1-[(E)-2,2-dimethylhept-3-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-propylphenyl)-1H-pyrazol-3-amine
• SMILES: CC/C=C(/O/C(=C/CCC)C(C)(C)C)C1CCC(c2cc(Nc3ccc(CCC)c(CC)c3F)n[nH]2)C1
• InChI: InChI=1S/C32H48FN3O/c1-8-12-15-29(32(5,6)7)37-28(14-10-3)24-17-16-23(20-24)27-21-30(36-35-27)34-26-19-18-22(13-9-2)25(11-4)31(26)33/h14-15,18-19,21,23-24H,8-13,16-17,20H2,1-7H3,(H2,34,35,36)/b28-14+,29-15+
• InChIKey: QKWZJSGLXAPCGS-RABJZLPGSA-N
• XLogP: 9.73
• TPSA: 49.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.75
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(E)-1-[(E)-2,2-dimethylhept-3-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-propylphenyl)-1H-pyrazol-3-amine?

The IUPAC name of 5-[3-[(E)-1-[(E)-2,2-dimethylhept-3-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-propylphenyl)-1H-pyrazol-3-amine (CID 176949531) is 5-[3-[(E)-1-[(E)-2,2-dimethylhept-3-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-propylphenyl)-1H-pyrazol-3-amine.

What is the SMILES notation for 5-[3-[(E)-1-[(E)-2,2-dimethylhept-3-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-propylphenyl)-1H-pyrazol-3-amine?

The canonical SMILES for 5-[3-[(E)-1-[(E)-2,2-dimethylhept-3-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-propylphenyl)-1H-pyrazol-3-amine is CC/C=C(/O/C(=C/CCC)C(C)(C)C)C1CCC(c2cc(Nc3ccc(CCC)c(CC)c3F)n[nH]2)C1.

What is the InChIKey of 5-[3-[(E)-1-[(E)-2,2-dimethylhept-3-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-propylphenyl)-1H-pyrazol-3-amine?

The InChIKey is QKWZJSGLXAPCGS-RABJZLPGSA-N. The full InChI is InChI=1S/C32H48FN3O/c1-8-12-15-29(32(5,6)7)37-28(14-10-3)24-17-16-23(20-24)27-21-30(36-35-27)34-26-19-18-22(13-9-2)25(11-4)31(26)33/h14-15,18-19,21,23-24H,8-13,16-17,20H2,1-7H3,(H2,34,35,36)/b28-14+,29-15+.

What are the key properties of 5-[3-[(E)-1-[(E)-2,2-dimethylhept-3-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-propylphenyl)-1H-pyrazol-3-amine?

5-[3-[(E)-1-[(E)-2,2-dimethylhept-3-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-propylphenyl)-1H-pyrazol-3-amine has a molecular weight of 509.75 g/mol, XLogP of 9.73, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(E)-1-[(E)-2,2-dimethylhept-3-en-3-yl]oxybut-1-enyl]cyclopentyl]-N-(3-ethyl-2-fluoro-4-propylphenyl)-1H-pyrazol-3-amine is sourced from PubChem (CID 176949531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).