[3-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-oxopropyl]-diethylazanium

C23H27BrN5O+ — CID 6989750

About [3-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-oxopropyl]-diethylazanium

[3-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-oxopropyl]-diethylazanium (PubChem CID 6989750) has the molecular formula C23H27BrN5O+ and a molecular weight of 469.41 g/mol. Its IUPAC name is [3-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-oxopropyl]-diethylazanium.

Molecular Properties

• Compound Name: [3-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-oxopropyl]-diethylazanium
• PubChem CID: 6989750
• Molecular Formula: C23H27BrN5O+
• Molecular Weight: 469.41 g/mol
• Exact Mass: 468.14
• IUPAC Name: [3-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-oxopropyl]-diethylazanium
• SMILES: CC[NH+](CC)CCC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1nc2ccccc2[nH]1
• InChI: InChI=1S/C23H26BrN5O/c1-3-28(4-2)14-13-22(30)29-21(23-25-18-7-5-6-8-19(18)26-23)15-20(27-29)16-9-11-17(24)12-10-16/h5-12,21H,3-4,13-15H2,1-2H3,(H,25,26)/p+1/t21-/m0/s1
• InChIKey: YQIZPLOXFPOWBE-NRFANRHFSA-O
• XLogP: 3.32
• TPSA: 65.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.41
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [3-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-oxopropyl]-diethylazanium?

The IUPAC name of [3-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-oxopropyl]-diethylazanium (CID 6989750) is [3-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-oxopropyl]-diethylazanium.

What is the SMILES notation for [3-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-oxopropyl]-diethylazanium?

The canonical SMILES for [3-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-oxopropyl]-diethylazanium is CC[NH+](CC)CCC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1nc2ccccc2[nH]1.

What is the InChIKey of [3-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-oxopropyl]-diethylazanium?

The InChIKey is YQIZPLOXFPOWBE-NRFANRHFSA-O. The full InChI is InChI=1S/C23H26BrN5O/c1-3-28(4-2)14-13-22(30)29-21(23-25-18-7-5-6-8-19(18)26-23)15-20(27-29)16-9-11-17(24)12-10-16/h5-12,21H,3-4,13-15H2,1-2H3,(H,25,26)/p+1/t21-/m0/s1.

What are the key properties of [3-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-oxopropyl]-diethylazanium?

[3-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-oxopropyl]-diethylazanium has a molecular weight of 469.41 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3S)-3-(1H-benzimidazol-2-yl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-3-oxopropyl]-diethylazanium is sourced from PubChem (CID 6989750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).