3-(5-benzyl-1H-pyrazol-3-yl)-1-propan-2-ylpyridin-1-ium bromide

C18H20BrN3 — CID 10155303

IUPAC3-(5-benzyl-1H-pyrazol-3-yl)-1-propan-2-ylpyridin-1-ium bromide
SMILESCC(C)[n+]1cccc(-c2cc(Cc3ccccc3)[nH]n2)c1.[Br-]
InChIInChI=1S/C18H20N3.BrH/c1-14(2)21-10-6-9-16(13-21)18-12-17(19-20-18)11-15-7-4-3-5-8-15;/h3-10,12-14H,11H2,1-2H3,(H,19,20);1H/q+1;/p-1
InChIKeySKFDZDZGVDLYCV-UHFFFAOYSA-M
MW358.28 g/mol
LogP0.54
Rot. Bonds4

About 3-(5-benzyl-1H-pyrazol-3-yl)-1-propan-2-ylpyridin-1-ium bromide

3-(5-benzyl-1H-pyrazol-3-yl)-1-propan-2-ylpyridin-1-ium bromide (PubChem CID 10155303) has the molecular formula C18H20BrN3 and a molecular weight of 358.28 g/mol. Its IUPAC name is 3-(5-benzyl-1H-pyrazol-3-yl)-1-propan-2-ylpyridin-1-ium bromide.

Molecular Properties

Compound Name3-(5-benzyl-1H-pyrazol-3-yl)-1-propan-2-ylpyridin-1-ium bromide
PubChem CID10155303
Molecular FormulaC18H20BrN3
Molecular Weight358.28 g/mol
Exact Mass357.08
IUPAC Name3-(5-benzyl-1H-pyrazol-3-yl)-1-propan-2-ylpyridin-1-ium bromide
SMILESCC(C)[n+]1cccc(-c2cc(Cc3ccccc3)[nH]n2)c1.[Br-]
InChIInChI=1S/C18H20N3.BrH/c1-14(2)21-10-6-9-16(13-21)18-12-17(19-20-18)11-15-7-4-3-5-8-15;/h3-10,12-14H,11H2,1-2H3,(H,19,20);1H/q+1;/p-1
InChIKeySKFDZDZGVDLYCV-UHFFFAOYSA-M
XLogP0.54
TPSA32.56 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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5-(2-phenylethyl)-3-[3-[5-(2-phenylethyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole
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3-(3-methylphenyl)-5-[(3-methylphenyl)methyl]-1H-pyrazole
CID 71568660
5-benzyl-3-(3-nitrophenyl)-1H-pyrazole
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2-[3-(5-benzyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 10276508
5-benzyl-3-bromo-1H-pyrazole
CID 151400606
3-(2-methylpropyl)-1-propan-2-ylpyridin-1-ium
CID 123389561
ethane;5-methyl-3-phenyl-1H-pyrazole
CID 144662756
N-[[3-(3-fluorophenyl)-1H-pyrazol-5-yl]methyl]propan-2-amine
CID 62111696
1-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]-N-methylmethanamine
CID 62111510
2-benzyl-4-phenyl-1H-pyrrole
CID 44718285

Frequently Asked Questions

What is the IUPAC name of 3-(5-benzyl-1H-pyrazol-3-yl)-1-propan-2-ylpyridin-1-ium bromide?
The IUPAC name of 3-(5-benzyl-1H-pyrazol-3-yl)-1-propan-2-ylpyridin-1-ium bromide (CID 10155303) is 3-(5-benzyl-1H-pyrazol-3-yl)-1-propan-2-ylpyridin-1-ium bromide.
What is the SMILES notation for 3-(5-benzyl-1H-pyrazol-3-yl)-1-propan-2-ylpyridin-1-ium bromide?
The canonical SMILES for 3-(5-benzyl-1H-pyrazol-3-yl)-1-propan-2-ylpyridin-1-ium bromide is CC(C)[n+]1cccc(-c2cc(Cc3ccccc3)[nH]n2)c1.[Br-].
What is the InChIKey of 3-(5-benzyl-1H-pyrazol-3-yl)-1-propan-2-ylpyridin-1-ium bromide?
The InChIKey is SKFDZDZGVDLYCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20N3.BrH/c1-14(2)21-10-6-9-16(13-21)18-12-17(19-20-18)11-15-7-4-3-5-8-15;/h3-10,12-14H,11H2,1-2H3,(H,19,20);1H/q+1;/p-1.
What are the key properties of 3-(5-benzyl-1H-pyrazol-3-yl)-1-propan-2-ylpyridin-1-ium bromide?
3-(5-benzyl-1H-pyrazol-3-yl)-1-propan-2-ylpyridin-1-ium bromide has a molecular weight of 358.28 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-benzyl-1H-pyrazol-3-yl)-1-propan-2-ylpyridin-1-ium bromide is sourced from PubChem (CID 10155303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).