3,5-dichloro-4-(5-methylpyrazolo[4,3-c]pyridin-5-ium-2-yl)benzonitrile

C14H9Cl2N4+ — CID 123819559

IUPAC3,5-dichloro-4-(5-methylpyrazolo[4,3-c]pyridin-5-ium-2-yl)benzonitrile
SMILESC[n+]1ccc2nn(-c3c(Cl)cc(C#N)cc3Cl)cc2c1
InChIInChI=1S/C14H9Cl2N4/c1-19-3-2-13-10(7-19)8-20(18-13)14-11(15)4-9(6-17)5-12(14)16/h2-5,7-8H,1H3/q+1
InChIKeyJTIYLOZFNGJGFU-UHFFFAOYSA-N
MW304.16 g/mol
LogP3.03
Rot. Bonds1

About 3,5-dichloro-4-(5-methylpyrazolo[4,3-c]pyridin-5-ium-2-yl)benzonitrile

3,5-dichloro-4-(5-methylpyrazolo[4,3-c]pyridin-5-ium-2-yl)benzonitrile (PubChem CID 123819559) has the molecular formula C14H9Cl2N4+ and a molecular weight of 304.16 g/mol. Its IUPAC name is 3,5-dichloro-4-(5-methylpyrazolo[4,3-c]pyridin-5-ium-2-yl)benzonitrile.

Molecular Properties

Compound Name3,5-dichloro-4-(5-methylpyrazolo[4,3-c]pyridin-5-ium-2-yl)benzonitrile
PubChem CID123819559
Molecular FormulaC14H9Cl2N4+
Molecular Weight304.16 g/mol
Exact Mass303.02
IUPAC Name3,5-dichloro-4-(5-methylpyrazolo[4,3-c]pyridin-5-ium-2-yl)benzonitrile
SMILESC[n+]1ccc2nn(-c3c(Cl)cc(C#N)cc3Cl)cc2c1
InChIInChI=1S/C14H9Cl2N4/c1-19-3-2-13-10(7-19)8-20(18-13)14-11(15)4-9(6-17)5-12(14)16/h2-5,7-8H,1H3/q+1
InChIKeyJTIYLOZFNGJGFU-UHFFFAOYSA-N
XLogP3.03
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 53.03
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

4-(4-bromo-7-chloropyrazolo[4,3-c]pyridin-2-yl)-3,5-dichlorobenzonitrile
CID 86697062
2-(2,6-dichlorophenyl)-5,7-dimethylpyrazolo[4,3-c]pyridin-5-ium
CID 123570809
1-(2,5-dichlorophenyl)pyrazole-4-carbonitrile
CID 82292110
3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile
CID 166607590
N'-[(1Z)-1-[[7-bromo-2-(2,6-dichloro-4-cyanophenyl)pyrazolo[4,3-c]pyridin-4-yl]amino]-3-methylbuta-1,3-dienyl]methanimidamide
CID 173324652
2-propan-2-ylindazole-5-carbonitrile
CID 84718934
5-chloro-4-methylbenzene-1,3-dicarbonitrile
CID 90227177
N'-[(1Z)-3-amino-1-[[2-(2,6-dichloro-4-cyanophenyl)-7-fluoropyrazolo[4,3-c]pyridin-4-yl]amino]buta-1,3-dienyl]methanimidamide
CID 173324513
5-chloroimidazo[1,5-a]pyridine-7-carbonitrile
CID 130066376
7-chloro-1H-indazole-5-carbonitrile
CID 66920531
5-chloro-1-methoxy-6-methylpyridin-1-ium-3-carbonitrile
CID 171649310
3,5-dichloro-4-sulfanylbenzonitrile
CID 177238776

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(5-methylpyrazolo[4,3-c]pyridin-5-ium-2-yl)benzonitrile?
The IUPAC name of 3,5-dichloro-4-(5-methylpyrazolo[4,3-c]pyridin-5-ium-2-yl)benzonitrile (CID 123819559) is 3,5-dichloro-4-(5-methylpyrazolo[4,3-c]pyridin-5-ium-2-yl)benzonitrile.
What is the SMILES notation for 3,5-dichloro-4-(5-methylpyrazolo[4,3-c]pyridin-5-ium-2-yl)benzonitrile?
The canonical SMILES for 3,5-dichloro-4-(5-methylpyrazolo[4,3-c]pyridin-5-ium-2-yl)benzonitrile is C[n+]1ccc2nn(-c3c(Cl)cc(C#N)cc3Cl)cc2c1.
What is the InChIKey of 3,5-dichloro-4-(5-methylpyrazolo[4,3-c]pyridin-5-ium-2-yl)benzonitrile?
The InChIKey is JTIYLOZFNGJGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N4/c1-19-3-2-13-10(7-19)8-20(18-13)14-11(15)4-9(6-17)5-12(14)16/h2-5,7-8H,1H3/q+1.
What are the key properties of 3,5-dichloro-4-(5-methylpyrazolo[4,3-c]pyridin-5-ium-2-yl)benzonitrile?
3,5-dichloro-4-(5-methylpyrazolo[4,3-c]pyridin-5-ium-2-yl)benzonitrile has a molecular weight of 304.16 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(5-methylpyrazolo[4,3-c]pyridin-5-ium-2-yl)benzonitrile is sourced from PubChem (CID 123819559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).