2-(2-pentyl-1H-pyrazol-2-ium-5-yl)pyridine chloride

C13H18ClN3 — CID 139163628

IUPAC2-(2-pentyl-1H-pyrazol-2-ium-5-yl)pyridine chloride
SMILESCCCCC[n+]1ccc(-c2ccccn2)[nH]1.[Cl-]
InChIInChI=1S/C13H17N3.ClH/c1-2-3-6-10-16-11-8-13(15-16)12-7-4-5-9-14-12;/h4-5,7-9,11H,2-3,6,10H2,1H3;1H
InChIKeyJMKQQNCXVZWDHP-UHFFFAOYSA-N
MW251.76 g/mol
LogP-0.44
Rot. Bonds5

About 2-(2-pentyl-1H-pyrazol-2-ium-5-yl)pyridine chloride

2-(2-pentyl-1H-pyrazol-2-ium-5-yl)pyridine chloride (PubChem CID 139163628) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is 2-(2-pentyl-1H-pyrazol-2-ium-5-yl)pyridine chloride.

Molecular Properties

Compound Name2-(2-pentyl-1H-pyrazol-2-ium-5-yl)pyridine chloride
PubChem CID139163628
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC Name2-(2-pentyl-1H-pyrazol-2-ium-5-yl)pyridine chloride
SMILESCCCCC[n+]1ccc(-c2ccccn2)[nH]1.[Cl-]
InChIInChI=1S/C13H17N3.ClH/c1-2-3-6-10-16-11-8-13(15-16)12-7-4-5-9-14-12;/h4-5,7-9,11H,2-3,6,10H2,1H3;1H
InChIKeyJMKQQNCXVZWDHP-UHFFFAOYSA-N
XLogP-0.44
TPSA32.56 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-pentadecyl-2-pyridin-2-ylpyridin-1-ium
CID 10003749
1-hexadecyl-2-pyridin-2-ylpyridin-1-ium
CID 10367049
1-octadecyl-2-pyridin-2-ylpyridin-1-ium bromide
CID 10254975
1-nonyl-2-pyridin-2-ylpyridin-1-ium bromide
CID 11726206
propane;2-pyridin-2-ylpyridine
CID 158168510
2-[3-(3,5-dihexoxyphenyl)-1H-pyrazol-5-yl]pyridine
CID 102144304
2-pentyl-4-pyridin-2-yl-1,3-oxazole
CID 69401080
2-(2-octylphenyl)pyridine
CID 15643012
2-(5-pyridin-2-yl-1H-pyrrol-2-yl)pyridine;hydrochloride
CID 172801598
1-dodecylpyridin-1-ium;2-hexadecylpyridine
CID 175400834
1-hexadecylquinoxalin-1-ium bromide
CID 139756778
2-pyridin-2-yl-3-tetradecylpyridine
CID 69057571

Frequently Asked Questions

What is the IUPAC name of 2-(2-pentyl-1H-pyrazol-2-ium-5-yl)pyridine chloride?
The IUPAC name of 2-(2-pentyl-1H-pyrazol-2-ium-5-yl)pyridine chloride (CID 139163628) is 2-(2-pentyl-1H-pyrazol-2-ium-5-yl)pyridine chloride.
What is the SMILES notation for 2-(2-pentyl-1H-pyrazol-2-ium-5-yl)pyridine chloride?
The canonical SMILES for 2-(2-pentyl-1H-pyrazol-2-ium-5-yl)pyridine chloride is CCCCC[n+]1ccc(-c2ccccn2)[nH]1.[Cl-].
What is the InChIKey of 2-(2-pentyl-1H-pyrazol-2-ium-5-yl)pyridine chloride?
The InChIKey is JMKQQNCXVZWDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3.ClH/c1-2-3-6-10-16-11-8-13(15-16)12-7-4-5-9-14-12;/h4-5,7-9,11H,2-3,6,10H2,1H3;1H.
What are the key properties of 2-(2-pentyl-1H-pyrazol-2-ium-5-yl)pyridine chloride?
2-(2-pentyl-1H-pyrazol-2-ium-5-yl)pyridine chloride has a molecular weight of 251.76 g/mol, XLogP of -0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pentyl-1H-pyrazol-2-ium-5-yl)pyridine chloride is sourced from PubChem (CID 139163628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).