1-butyl-4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-2,6-diphenylpyridin-1-ium

C42H38N3+ — CID 98328853

About 1-butyl-4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-2,6-diphenylpyridin-1-ium

1-butyl-4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-2,6-diphenylpyridin-1-ium (PubChem CID 98328853) has the molecular formula C42H38N3+ and a molecular weight of 584.79 g/mol. Its IUPAC name is 1-butyl-4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-2,6-diphenylpyridin-1-ium.

Molecular Properties

• Compound Name: 1-butyl-4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-2,6-diphenylpyridin-1-ium
• PubChem CID: 98328853
• Molecular Formula: C42H38N3+
• Molecular Weight: 584.79 g/mol
• Exact Mass: 584.31
• IUPAC Name: 1-butyl-4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-2,6-diphenylpyridin-1-ium
• SMILES: CCCC[n+]1c(-c2ccccc2)cc(-c2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)cc1-c1ccccc1
• InChI: InChI=1S/C42H38N3/c1-2-3-28-44-40(34-18-10-5-11-19-34)29-37(30-41(44)35-20-12-6-13-21-35)32-24-26-38(27-25-32)45-42(36-22-14-7-15-23-36)31-39(43-45)33-16-8-4-9-17-33/h4-27,29-30,42H,2-3,28,31H2,1H3/q+1/t42-/m0/s1
• InChIKey: YWOKLFHAWNPHQD-WBCKFURZSA-N
• XLogP: 10.13
• TPSA: 19.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.79
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-2,6-diphenylpyridin-1-ium?

The IUPAC name of 1-butyl-4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-2,6-diphenylpyridin-1-ium (CID 98328853) is 1-butyl-4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-2,6-diphenylpyridin-1-ium.

What is the SMILES notation for 1-butyl-4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-2,6-diphenylpyridin-1-ium?

The canonical SMILES for 1-butyl-4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-2,6-diphenylpyridin-1-ium is CCCC[n+]1c(-c2ccccc2)cc(-c2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)cc1-c1ccccc1.

What is the InChIKey of 1-butyl-4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-2,6-diphenylpyridin-1-ium?

The InChIKey is YWOKLFHAWNPHQD-WBCKFURZSA-N. The full InChI is InChI=1S/C42H38N3/c1-2-3-28-44-40(34-18-10-5-11-19-34)29-37(30-41(44)35-20-12-6-13-21-35)32-24-26-38(27-25-32)45-42(36-22-14-7-15-23-36)31-39(43-45)33-16-8-4-9-17-33/h4-27,29-30,42H,2-3,28,31H2,1H3/q+1/t42-/m0/s1.

What are the key properties of 1-butyl-4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-2,6-diphenylpyridin-1-ium?

1-butyl-4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-2,6-diphenylpyridin-1-ium has a molecular weight of 584.79 g/mol, XLogP of 10.13, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-2,6-diphenylpyridin-1-ium is sourced from PubChem (CID 98328853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).