2-[3-(3-benzyl-1-pyridin-2-ylpyrazol-5-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide

C26H21BrN4OS — CID 10118680

IUPAC2-[3-(3-benzyl-1-pyridin-2-ylpyrazol-5-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide
SMILESO=C(C[n+]1cccc(-c2cc(Cc3ccccc3)nn2-c2ccccn2)c1)c1cccs1.[Br-]
InChIInChI=1S/C26H21N4OS.BrH/c31-24(25-11-7-15-32-25)19-29-14-6-10-21(18-29)23-17-22(16-20-8-2-1-3-9-20)28-30(23)26-12-4-5-13-27-26;/h1-15,17-18H,16,19H2;1H/q+1;/p-1
InChIKeyVCSLVMCTUNKQLO-UHFFFAOYSA-M
MW517.45 g/mol
LogP1.76
Rot. Bonds7

About 2-[3-(3-benzyl-1-pyridin-2-ylpyrazol-5-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide

2-[3-(3-benzyl-1-pyridin-2-ylpyrazol-5-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide (PubChem CID 10118680) has the molecular formula C26H21BrN4OS and a molecular weight of 517.45 g/mol. Its IUPAC name is 2-[3-(3-benzyl-1-pyridin-2-ylpyrazol-5-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide.

Molecular Properties

Compound Name2-[3-(3-benzyl-1-pyridin-2-ylpyrazol-5-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide
PubChem CID10118680
Molecular FormulaC26H21BrN4OS
Molecular Weight517.45 g/mol
Exact Mass516.06
IUPAC Name2-[3-(3-benzyl-1-pyridin-2-ylpyrazol-5-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide
SMILESO=C(C[n+]1cccc(-c2cc(Cc3ccccc3)nn2-c2ccccn2)c1)c1cccs1.[Br-]
InChIInChI=1S/C26H21N4OS.BrH/c31-24(25-11-7-15-32-25)19-29-14-6-10-21(18-29)23-17-22(16-20-8-2-1-3-9-20)28-30(23)26-12-4-5-13-27-26;/h1-15,17-18H,16,19H2;1H/q+1;/p-1
InChIKeyVCSLVMCTUNKQLO-UHFFFAOYSA-M
XLogP1.76
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.45
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-benzyl-1-pyridin-2-ylpyrazol-5-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide?
The IUPAC name of 2-[3-(3-benzyl-1-pyridin-2-ylpyrazol-5-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide (CID 10118680) is 2-[3-(3-benzyl-1-pyridin-2-ylpyrazol-5-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide.
What is the SMILES notation for 2-[3-(3-benzyl-1-pyridin-2-ylpyrazol-5-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide?
The canonical SMILES for 2-[3-(3-benzyl-1-pyridin-2-ylpyrazol-5-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide is O=C(C[n+]1cccc(-c2cc(Cc3ccccc3)nn2-c2ccccn2)c1)c1cccs1.[Br-].
What is the InChIKey of 2-[3-(3-benzyl-1-pyridin-2-ylpyrazol-5-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide?
The InChIKey is VCSLVMCTUNKQLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H21N4OS.BrH/c31-24(25-11-7-15-32-25)19-29-14-6-10-21(18-29)23-17-22(16-20-8-2-1-3-9-20)28-30(23)26-12-4-5-13-27-26;/h1-15,17-18H,16,19H2;1H/q+1;/p-1.
What are the key properties of 2-[3-(3-benzyl-1-pyridin-2-ylpyrazol-5-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide?
2-[3-(3-benzyl-1-pyridin-2-ylpyrazol-5-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide has a molecular weight of 517.45 g/mol, XLogP of 1.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-benzyl-1-pyridin-2-ylpyrazol-5-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide is sourced from PubChem (CID 10118680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).