2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1-methylpyridin-1-ium

C20H22N3+ — CID 6489998

IUPAC2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1-methylpyridin-1-ium
SMILESCc1nn(Cc2ccccc2)c(C)c1/C=C/c1cccc[n+]1C
InChIInChI=1S/C20H22N3/c1-16-20(13-12-19-11-7-8-14-22(19)3)17(2)23(21-16)15-18-9-5-4-6-10-18/h4-14H,15H2,1-3H3/q+1
InChIKeyQHQQYVKXHREPSJ-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.54
Rot. Bonds4

About 2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1-methylpyridin-1-ium

2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1-methylpyridin-1-ium (PubChem CID 6489998) has the molecular formula C20H22N3+ and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1-methylpyridin-1-ium
PubChem CID6489998
Molecular FormulaC20H22N3+
Molecular Weight304.42 g/mol
Exact Mass304.18
IUPAC Name2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1-methylpyridin-1-ium
SMILESCc1nn(Cc2ccccc2)c(C)c1/C=C/c1cccc[n+]1C
InChIInChI=1S/C20H22N3/c1-16-20(13-12-19-11-7-8-14-22(19)3)17(2)23(21-16)15-18-9-5-4-6-10-18/h4-14H,15H2,1-3H3/q+1
InChIKeyQHQQYVKXHREPSJ-UHFFFAOYSA-N
XLogP3.54
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1-methylpyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]quinoline
CID 22109887
(E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 8856842
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]indene-1,3-dione
CID 8855141
(E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one
CID 8853634
1-benzyl-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole
CID 13433139
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-methylpropan-1-ol
CID 134612814
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid
CID 3838115
(1-benzyl-3,5-dimethylpyrazol-4-yl)-phenyliodanium
CID 56760721
1-benzyl-3,5-dimethyl-4-phenyliodanuidylpyrazole
CID 53491199
4-[(4E)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 6489123
(E)-N-benzyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 9070935

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1-methylpyridin-1-ium (CID 6489998) is 2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1-methylpyridin-1-ium is Cc1nn(Cc2ccccc2)c(C)c1/C=C/c1cccc[n+]1C.
What is the InChIKey of 2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1-methylpyridin-1-ium?
The InChIKey is QHQQYVKXHREPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N3/c1-16-20(13-12-19-11-7-8-14-22(19)3)17(2)23(21-16)15-18-9-5-4-6-10-18/h4-14H,15H2,1-3H3/q+1.
What are the key properties of 2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1-methylpyridin-1-ium?
2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1-methylpyridin-1-ium has a molecular weight of 304.42 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1-methylpyridin-1-ium is sourced from PubChem (CID 6489998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).