4-methyl-3-(2-methylpyrazol-3-yl)-5-(2-methylpyridin-1-ium-1-yl)benzonitrile

C18H17N4+ — CID 170396727

IUPAC4-methyl-3-(2-methylpyrazol-3-yl)-5-(2-methylpyridin-1-ium-1-yl)benzonitrile
SMILESCc1c(-c2ccnn2C)cc(C#N)cc1-[n+]1ccccc1C
InChIInChI=1S/C18H17N4/c1-13-6-4-5-9-22(13)18-11-15(12-19)10-16(14(18)2)17-7-8-20-21(17)3/h4-11H,1-3H3/q+1
InChIKeyXBTJCFZMUSSYRV-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.85
Rot. Bonds2

About 4-methyl-3-(2-methylpyrazol-3-yl)-5-(2-methylpyridin-1-ium-1-yl)benzonitrile

4-methyl-3-(2-methylpyrazol-3-yl)-5-(2-methylpyridin-1-ium-1-yl)benzonitrile (PubChem CID 170396727) has the molecular formula C18H17N4+ and a molecular weight of 289.36 g/mol. Its IUPAC name is 4-methyl-3-(2-methylpyrazol-3-yl)-5-(2-methylpyridin-1-ium-1-yl)benzonitrile.

Molecular Properties

Compound Name4-methyl-3-(2-methylpyrazol-3-yl)-5-(2-methylpyridin-1-ium-1-yl)benzonitrile
PubChem CID170396727
Molecular FormulaC18H17N4+
Molecular Weight289.36 g/mol
Exact Mass289.14
IUPAC Name4-methyl-3-(2-methylpyrazol-3-yl)-5-(2-methylpyridin-1-ium-1-yl)benzonitrile
SMILESCc1c(-c2ccnn2C)cc(C#N)cc1-[n+]1ccccc1C
InChIInChI=1S/C18H17N4/c1-13-6-4-5-9-22(13)18-11-15(12-19)10-16(14(18)2)17-7-8-20-21(17)3/h4-11H,1-3H3/q+1
InChIKeyXBTJCFZMUSSYRV-UHFFFAOYSA-N
XLogP2.85
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.85
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-(2-methylpyrazol-3-yl)-5-(2-methylpyridin-1-ium-1-yl)benzonitrile?
The IUPAC name of 4-methyl-3-(2-methylpyrazol-3-yl)-5-(2-methylpyridin-1-ium-1-yl)benzonitrile (CID 170396727) is 4-methyl-3-(2-methylpyrazol-3-yl)-5-(2-methylpyridin-1-ium-1-yl)benzonitrile.
What is the SMILES notation for 4-methyl-3-(2-methylpyrazol-3-yl)-5-(2-methylpyridin-1-ium-1-yl)benzonitrile?
The canonical SMILES for 4-methyl-3-(2-methylpyrazol-3-yl)-5-(2-methylpyridin-1-ium-1-yl)benzonitrile is Cc1c(-c2ccnn2C)cc(C#N)cc1-[n+]1ccccc1C.
What is the InChIKey of 4-methyl-3-(2-methylpyrazol-3-yl)-5-(2-methylpyridin-1-ium-1-yl)benzonitrile?
The InChIKey is XBTJCFZMUSSYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N4/c1-13-6-4-5-9-22(13)18-11-15(12-19)10-16(14(18)2)17-7-8-20-21(17)3/h4-11H,1-3H3/q+1.
What are the key properties of 4-methyl-3-(2-methylpyrazol-3-yl)-5-(2-methylpyridin-1-ium-1-yl)benzonitrile?
4-methyl-3-(2-methylpyrazol-3-yl)-5-(2-methylpyridin-1-ium-1-yl)benzonitrile has a molecular weight of 289.36 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylpyrazol-3-yl)-5-(2-methylpyridin-1-ium-1-yl)benzonitrile is sourced from PubChem (CID 170396727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).