4-(2,6-dimethyl-4-thiophen-2-ylpyridin-1-ium-1-yl)-1,5-dimethyl-2-phenylpyrazol-3-one

C22H22N3OS+ — CID 1112946

IUPAC4-(2,6-dimethyl-4-thiophen-2-ylpyridin-1-ium-1-yl)-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(-[n+]2c(C)cc(-c3cccs3)cc2C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H22N3OS/c1-15-13-18(20-11-8-12-27-20)14-16(2)24(15)21-17(3)23(4)25(22(21)26)19-9-6-5-7-10-19/h5-14H,1-4H3/q+1
InChIKeyBEWGLWWQBZFRJU-UHFFFAOYSA-N
MW376.51 g/mol
LogP4.11
Rot. Bonds3

About 4-(2,6-dimethyl-4-thiophen-2-ylpyridin-1-ium-1-yl)-1,5-dimethyl-2-phenylpyrazol-3-one

4-(2,6-dimethyl-4-thiophen-2-ylpyridin-1-ium-1-yl)-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 1112946) has the molecular formula C22H22N3OS+ and a molecular weight of 376.51 g/mol. Its IUPAC name is 4-(2,6-dimethyl-4-thiophen-2-ylpyridin-1-ium-1-yl)-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-(2,6-dimethyl-4-thiophen-2-ylpyridin-1-ium-1-yl)-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID1112946
Molecular FormulaC22H22N3OS+
Molecular Weight376.51 g/mol
Exact Mass376.15
IUPAC Name4-(2,6-dimethyl-4-thiophen-2-ylpyridin-1-ium-1-yl)-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(-[n+]2c(C)cc(-c3cccs3)cc2C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H22N3OS/c1-15-13-18(20-11-8-12-27-20)14-16(2)24(15)21-17(3)23(4)25(22(21)26)19-9-6-5-7-10-19/h5-14H,1-4H3/q+1
InChIKeyBEWGLWWQBZFRJU-UHFFFAOYSA-N
XLogP4.11
TPSA30.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(2,6-dimethyl-4-thiophen-2-ylpyridin-1-ium-1-yl)-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-(2,6-dimethyl-4-thiophen-2-ylpyridin-1-ium-1-yl)-1,5-dimethyl-2-phenylpyrazol-3-one (CID 1112946) is 4-(2,6-dimethyl-4-thiophen-2-ylpyridin-1-ium-1-yl)-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-(2,6-dimethyl-4-thiophen-2-ylpyridin-1-ium-1-yl)-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-(2,6-dimethyl-4-thiophen-2-ylpyridin-1-ium-1-yl)-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(-[n+]2c(C)cc(-c3cccs3)cc2C)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-(2,6-dimethyl-4-thiophen-2-ylpyridin-1-ium-1-yl)-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is BEWGLWWQBZFRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N3OS/c1-15-13-18(20-11-8-12-27-20)14-16(2)24(15)21-17(3)23(4)25(22(21)26)19-9-6-5-7-10-19/h5-14H,1-4H3/q+1.
What are the key properties of 4-(2,6-dimethyl-4-thiophen-2-ylpyridin-1-ium-1-yl)-1,5-dimethyl-2-phenylpyrazol-3-one?
4-(2,6-dimethyl-4-thiophen-2-ylpyridin-1-ium-1-yl)-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 376.51 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethyl-4-thiophen-2-ylpyridin-1-ium-1-yl)-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 1112946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).