1-methyl-2-(3-methyldibenzofuran-4-yl)-6-(1-propan-2-ylpyrazol-3-yl)pyridin-1-ium

C25H24N3O+ — CID 170401262

IUPAC1-methyl-2-(3-methyldibenzofuran-4-yl)-6-(1-propan-2-ylpyrazol-3-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3ccccc32)c1-c1cccc(-c2ccn(C(C)C)n2)[n+]1C
InChIInChI=1S/C25H24N3O/c1-16(2)28-15-14-20(26-28)21-9-7-10-22(27(21)4)24-17(3)12-13-19-18-8-5-6-11-23(18)29-25(19)24/h5-16H,1-4H3/q+1
InChIKeyWQNVAKJWDGDVAW-UHFFFAOYSA-N
MW382.49 g/mol
LogP5.83
Rot. Bonds3

About 1-methyl-2-(3-methyldibenzofuran-4-yl)-6-(1-propan-2-ylpyrazol-3-yl)pyridin-1-ium

1-methyl-2-(3-methyldibenzofuran-4-yl)-6-(1-propan-2-ylpyrazol-3-yl)pyridin-1-ium (PubChem CID 170401262) has the molecular formula C25H24N3O+ and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-methyl-2-(3-methyldibenzofuran-4-yl)-6-(1-propan-2-ylpyrazol-3-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(3-methyldibenzofuran-4-yl)-6-(1-propan-2-ylpyrazol-3-yl)pyridin-1-ium
PubChem CID170401262
Molecular FormulaC25H24N3O+
Molecular Weight382.49 g/mol
Exact Mass382.19
IUPAC Name1-methyl-2-(3-methyldibenzofuran-4-yl)-6-(1-propan-2-ylpyrazol-3-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3ccccc32)c1-c1cccc(-c2ccn(C(C)C)n2)[n+]1C
InChIInChI=1S/C25H24N3O/c1-16(2)28-15-14-20(26-28)21-9-7-10-22(27(21)4)24-17(3)12-13-19-18-8-5-6-11-23(18)29-25(19)24/h5-16H,1-4H3/q+1
InChIKeyWQNVAKJWDGDVAW-UHFFFAOYSA-N
XLogP5.83
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.49
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium
CID 167358246
2-(3-methyldibenzofuran-4-yl)pyridine
CID 118074682
1-methyl-2-(3-methyldibenzofuran-4-yl)-5-pyridin-2-ylpyridin-1-ium
CID 164798219
1-(2,6-dimethylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium
CID 140940248
dimethyl-[1-methyl-2-(3-methyldibenzofuran-4-yl)quinolin-1-ium-4-yl]-phenylsilane
CID 164807935
1-(2,4-dimethyldibenzofuran-3-yl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethylphenyl)-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium;1-[2,6-di(propan-2-yl)phenyl]-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium
CID 158285578
1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium
CID 123854314
3,4-dimethyl-5-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-4-ium;1-(2,6-dimethyl-4-phenylphenyl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethyl-4-phenylphenyl)-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium
CID 160836811
trimethyl-[1-methyl-6-(3-methyldibenzofuran-4-yl)-4-(2-methylpropyl)pyridin-1-ium-3-yl]germane
CID 167365044
4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 166512644
3-methyl-4-(3-methyldibenzofuran-4-yl)-1-propan-2-ylimidazol-1-ium
CID 140855362
1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 153418212

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3-methyldibenzofuran-4-yl)-6-(1-propan-2-ylpyrazol-3-yl)pyridin-1-ium?
The IUPAC name of 1-methyl-2-(3-methyldibenzofuran-4-yl)-6-(1-propan-2-ylpyrazol-3-yl)pyridin-1-ium (CID 170401262) is 1-methyl-2-(3-methyldibenzofuran-4-yl)-6-(1-propan-2-ylpyrazol-3-yl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(3-methyldibenzofuran-4-yl)-6-(1-propan-2-ylpyrazol-3-yl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2-(3-methyldibenzofuran-4-yl)-6-(1-propan-2-ylpyrazol-3-yl)pyridin-1-ium is Cc1ccc2c(oc3ccccc32)c1-c1cccc(-c2ccn(C(C)C)n2)[n+]1C.
What is the InChIKey of 1-methyl-2-(3-methyldibenzofuran-4-yl)-6-(1-propan-2-ylpyrazol-3-yl)pyridin-1-ium?
The InChIKey is WQNVAKJWDGDVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N3O/c1-16(2)28-15-14-20(26-28)21-9-7-10-22(27(21)4)24-17(3)12-13-19-18-8-5-6-11-23(18)29-25(19)24/h5-16H,1-4H3/q+1.
What are the key properties of 1-methyl-2-(3-methyldibenzofuran-4-yl)-6-(1-propan-2-ylpyrazol-3-yl)pyridin-1-ium?
1-methyl-2-(3-methyldibenzofuran-4-yl)-6-(1-propan-2-ylpyrazol-3-yl)pyridin-1-ium has a molecular weight of 382.49 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3-methyldibenzofuran-4-yl)-6-(1-propan-2-ylpyrazol-3-yl)pyridin-1-ium is sourced from PubChem (CID 170401262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).