4-methyl-3-(1-methylindazol-1-ium-2-yl)-5-(2-methylpyrimidin-1-ium-1-yl)benzonitrile

C21H19N5+2 — CID 153253492

IUPAC4-methyl-3-(1-methylindazol-1-ium-2-yl)-5-(2-methylpyrimidin-1-ium-1-yl)benzonitrile
SMILESCc1c(-n2cc3ccccc3[n+]2C)cc(C#N)cc1-[n+]1cccnc1C
InChIInChI=1S/C21H19N5/c1-15-20(25-10-6-9-23-16(25)2)11-17(13-22)12-21(15)26-14-18-7-4-5-8-19(18)24(26)3/h4-12,14H,1-3H3/q+2
InChIKeyOGBJIZLEGXYASX-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.62
Rot. Bonds2

About 4-methyl-3-(1-methylindazol-1-ium-2-yl)-5-(2-methylpyrimidin-1-ium-1-yl)benzonitrile

4-methyl-3-(1-methylindazol-1-ium-2-yl)-5-(2-methylpyrimidin-1-ium-1-yl)benzonitrile (PubChem CID 153253492) has the molecular formula C21H19N5+2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 4-methyl-3-(1-methylindazol-1-ium-2-yl)-5-(2-methylpyrimidin-1-ium-1-yl)benzonitrile.

Molecular Properties

Compound Name4-methyl-3-(1-methylindazol-1-ium-2-yl)-5-(2-methylpyrimidin-1-ium-1-yl)benzonitrile
PubChem CID153253492
Molecular FormulaC21H19N5+2
Molecular Weight341.42 g/mol
Exact Mass341.16
IUPAC Name4-methyl-3-(1-methylindazol-1-ium-2-yl)-5-(2-methylpyrimidin-1-ium-1-yl)benzonitrile
SMILESCc1c(-n2cc3ccccc3[n+]2C)cc(C#N)cc1-[n+]1cccnc1C
InChIInChI=1S/C21H19N5/c1-15-20(25-10-6-9-23-16(25)2)11-17(13-22)12-21(15)26-14-18-7-4-5-8-19(18)24(26)3/h4-12,14H,1-3H3/q+2
InChIKeyOGBJIZLEGXYASX-UHFFFAOYSA-N
XLogP2.62
TPSA49.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.62
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(1-methylindazol-1-ium-2-yl)-5-(2-methylpyrimidin-1-ium-1-yl)benzonitrile?
The IUPAC name of 4-methyl-3-(1-methylindazol-1-ium-2-yl)-5-(2-methylpyrimidin-1-ium-1-yl)benzonitrile (CID 153253492) is 4-methyl-3-(1-methylindazol-1-ium-2-yl)-5-(2-methylpyrimidin-1-ium-1-yl)benzonitrile.
What is the SMILES notation for 4-methyl-3-(1-methylindazol-1-ium-2-yl)-5-(2-methylpyrimidin-1-ium-1-yl)benzonitrile?
The canonical SMILES for 4-methyl-3-(1-methylindazol-1-ium-2-yl)-5-(2-methylpyrimidin-1-ium-1-yl)benzonitrile is Cc1c(-n2cc3ccccc3[n+]2C)cc(C#N)cc1-[n+]1cccnc1C.
What is the InChIKey of 4-methyl-3-(1-methylindazol-1-ium-2-yl)-5-(2-methylpyrimidin-1-ium-1-yl)benzonitrile?
The InChIKey is OGBJIZLEGXYASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5/c1-15-20(25-10-6-9-23-16(25)2)11-17(13-22)12-21(15)26-14-18-7-4-5-8-19(18)24(26)3/h4-12,14H,1-3H3/q+2.
What are the key properties of 4-methyl-3-(1-methylindazol-1-ium-2-yl)-5-(2-methylpyrimidin-1-ium-1-yl)benzonitrile?
4-methyl-3-(1-methylindazol-1-ium-2-yl)-5-(2-methylpyrimidin-1-ium-1-yl)benzonitrile has a molecular weight of 341.42 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(1-methylindazol-1-ium-2-yl)-5-(2-methylpyrimidin-1-ium-1-yl)benzonitrile is sourced from PubChem (CID 153253492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).