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

C20H19N3O — CID 141317591

IUPAC2-[4-[5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]but-1-ynyl]pyridine
SMILESCOc1ccc(Cc2cc(CCC#Cc3ccccn3)n[nH]2)cc1
InChIInChI=1S/C20H19N3O/c1-24-20-11-9-16(10-12-20)14-19-15-18(22-23-19)8-3-2-6-17-7-4-5-13-21-17/h4-5,7,9-13,15H,3,8,14H2,1H3,(H,22,23)
InChIKeyHMNAAKJTUQZENM-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.39
Rot. Bonds5

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

2-[4-[5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]but-1-ynyl]pyridine (PubChem CID 141317591) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-[4-[5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]but-1-ynyl]pyridine.

Molecular Properties

Compound Name2-[4-[5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]but-1-ynyl]pyridine
PubChem CID141317591
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name2-[4-[5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]but-1-ynyl]pyridine
SMILESCOc1ccc(Cc2cc(CCC#Cc3ccccn3)n[nH]2)cc1
InChIInChI=1S/C20H19N3O/c1-24-20-11-9-16(10-12-20)14-19-15-18(22-23-19)8-3-2-6-17-7-4-5-13-21-17/h4-5,7,9-13,15H,3,8,14H2,1H3,(H,22,23)
InChIKeyHMNAAKJTUQZENM-UHFFFAOYSA-N
XLogP3.39
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]but-1-ynyl]pyridine?
The IUPAC name of 2-[4-[5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]but-1-ynyl]pyridine (CID 141317591) is 2-[4-[5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]but-1-ynyl]pyridine.
What is the SMILES notation for 2-[4-[5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]but-1-ynyl]pyridine?
The canonical SMILES for 2-[4-[5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]but-1-ynyl]pyridine is COc1ccc(Cc2cc(CCC#Cc3ccccn3)n[nH]2)cc1.
What is the InChIKey of 2-[4-[5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]but-1-ynyl]pyridine?
The InChIKey is HMNAAKJTUQZENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O/c1-24-20-11-9-16(10-12-20)14-19-15-18(22-23-19)8-3-2-6-17-7-4-5-13-21-17/h4-5,7,9-13,15H,3,8,14H2,1H3,(H,22,23).
What are the key properties of 2-[4-[5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]but-1-ynyl]pyridine?
2-[4-[5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]but-1-ynyl]pyridine has a molecular weight of 317.39 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]but-1-ynyl]pyridine is sourced from PubChem (CID 141317591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).