2-[4-[3-(2,5-dimethylphenyl)-1H-pyrazol-5-yl]but-1-ynyl]pyridine

C20H19N3 — CID 141317660

IUPAC2-[4-[3-(2,5-dimethylphenyl)-1H-pyrazol-5-yl]but-1-ynyl]pyridine
SMILESCc1ccc(C)c(-c2cc(CCC#Cc3ccccn3)[nH]n2)c1
InChIInChI=1S/C20H19N3/c1-15-10-11-16(2)19(13-15)20-14-18(22-23-20)9-4-3-7-17-8-5-6-12-21-17/h5-6,8,10-14H,4,9H2,1-2H3,(H,22,23)
InChIKeyPEPWSBSJOWQEPO-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.07
Rot. Bonds3

About 2-[4-[3-(2,5-dimethylphenyl)-1H-pyrazol-5-yl]but-1-ynyl]pyridine

2-[4-[3-(2,5-dimethylphenyl)-1H-pyrazol-5-yl]but-1-ynyl]pyridine (PubChem CID 141317660) has the molecular formula C20H19N3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[4-[3-(2,5-dimethylphenyl)-1H-pyrazol-5-yl]but-1-ynyl]pyridine.

Molecular Properties

Compound Name2-[4-[3-(2,5-dimethylphenyl)-1H-pyrazol-5-yl]but-1-ynyl]pyridine
PubChem CID141317660
Molecular FormulaC20H19N3
Molecular Weight301.39 g/mol
Exact Mass301.16
IUPAC Name2-[4-[3-(2,5-dimethylphenyl)-1H-pyrazol-5-yl]but-1-ynyl]pyridine
SMILESCc1ccc(C)c(-c2cc(CCC#Cc3ccccn3)[nH]n2)c1
InChIInChI=1S/C20H19N3/c1-15-10-11-16(2)19(13-15)20-14-18(22-23-20)9-4-3-7-17-8-5-6-12-21-17/h5-6,8,10-14H,4,9H2,1-2H3,(H,22,23)
InChIKeyPEPWSBSJOWQEPO-UHFFFAOYSA-N
XLogP4.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-(5-fluoro-2-methylphenyl)-1H-pyrazol-5-yl]but-1-ynyl]pyridine
CID 141317615
3-(2,5-dimethylphenyl)-5-methyl-1H-pyrazole
CID 82111649
2-[4-[5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]but-1-ynyl]pyridine
CID 141317591
4-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1H-indole
CID 141317595
6,7-dimethyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzothiazole
CID 91070021
5-pyridin-2-ylpent-4-ynoic acid
CID 66598382
4-pyridin-2-ylbut-3-yn-1-amine;hydrochloride
CID 69041550
2-oct-1-ynylpyridine
CID 12931148
2-(4-pyridin-2-ylbut-3-ynyl)-1,3-oxazole
CID 69400089
2-(3-fluoroprop-1-ynyl)pyridine
CID 123437689
6-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole
CID 11499960
2-[4-[4-(4-fluorophenyl)-5-methyltriazol-2-yl]but-1-ynyl]pyridine
CID 66598455

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2,5-dimethylphenyl)-1H-pyrazol-5-yl]but-1-ynyl]pyridine?
The IUPAC name of 2-[4-[3-(2,5-dimethylphenyl)-1H-pyrazol-5-yl]but-1-ynyl]pyridine (CID 141317660) is 2-[4-[3-(2,5-dimethylphenyl)-1H-pyrazol-5-yl]but-1-ynyl]pyridine.
What is the SMILES notation for 2-[4-[3-(2,5-dimethylphenyl)-1H-pyrazol-5-yl]but-1-ynyl]pyridine?
The canonical SMILES for 2-[4-[3-(2,5-dimethylphenyl)-1H-pyrazol-5-yl]but-1-ynyl]pyridine is Cc1ccc(C)c(-c2cc(CCC#Cc3ccccn3)[nH]n2)c1.
What is the InChIKey of 2-[4-[3-(2,5-dimethylphenyl)-1H-pyrazol-5-yl]but-1-ynyl]pyridine?
The InChIKey is PEPWSBSJOWQEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3/c1-15-10-11-16(2)19(13-15)20-14-18(22-23-20)9-4-3-7-17-8-5-6-12-21-17/h5-6,8,10-14H,4,9H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-[3-(2,5-dimethylphenyl)-1H-pyrazol-5-yl]but-1-ynyl]pyridine?
2-[4-[3-(2,5-dimethylphenyl)-1H-pyrazol-5-yl]but-1-ynyl]pyridine has a molecular weight of 301.39 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2,5-dimethylphenyl)-1H-pyrazol-5-yl]but-1-ynyl]pyridine is sourced from PubChem (CID 141317660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).