4-[4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-pyridin-2-ylbut-3-yn-2-ol

C21H16N4O — CID 162651748

IUPAC4-[4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-pyridin-2-ylbut-3-yn-2-ol
SMILESCC(O)(C#Cc1ccc2nccc(-c3cn[nH]c3)c2c1)c1ccccn1
InChIInChI=1S/C21H16N4O/c1-21(26,20-4-2-3-10-23-20)9-7-15-5-6-19-18(12-15)17(8-11-22-19)16-13-24-25-14-16/h2-6,8,10-14,26H,1H3,(H,24,25)
InChIKeyYZVSHCLCVXHXOP-UHFFFAOYSA-N
MW340.39 g/mol
LogP3.28
Rot. Bonds2

About 4-[4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-pyridin-2-ylbut-3-yn-2-ol

4-[4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-pyridin-2-ylbut-3-yn-2-ol (PubChem CID 162651748) has the molecular formula C21H16N4O and a molecular weight of 340.39 g/mol. Its IUPAC name is 4-[4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-pyridin-2-ylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-pyridin-2-ylbut-3-yn-2-ol
PubChem CID162651748
Molecular FormulaC21H16N4O
Molecular Weight340.39 g/mol
Exact Mass340.13
IUPAC Name4-[4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-pyridin-2-ylbut-3-yn-2-ol
SMILESCC(O)(C#Cc1ccc2nccc(-c3cn[nH]c3)c2c1)c1ccccn1
InChIInChI=1S/C21H16N4O/c1-21(26,20-4-2-3-10-23-20)9-7-15-5-6-19-18(12-15)17(8-11-22-19)16-13-24-25-14-16/h2-6,8,10-14,26H,1H3,(H,24,25)
InChIKeyYZVSHCLCVXHXOP-UHFFFAOYSA-N
XLogP3.28
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-pyridin-2-ylbut-3-yn-2-ol?
The IUPAC name of 4-[4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-pyridin-2-ylbut-3-yn-2-ol (CID 162651748) is 4-[4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-pyridin-2-ylbut-3-yn-2-ol.
What is the SMILES notation for 4-[4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-pyridin-2-ylbut-3-yn-2-ol?
The canonical SMILES for 4-[4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-pyridin-2-ylbut-3-yn-2-ol is CC(O)(C#Cc1ccc2nccc(-c3cn[nH]c3)c2c1)c1ccccn1.
What is the InChIKey of 4-[4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-pyridin-2-ylbut-3-yn-2-ol?
The InChIKey is YZVSHCLCVXHXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O/c1-21(26,20-4-2-3-10-23-20)9-7-15-5-6-19-18(12-15)17(8-11-22-19)16-13-24-25-14-16/h2-6,8,10-14,26H,1H3,(H,24,25).
What are the key properties of 4-[4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-pyridin-2-ylbut-3-yn-2-ol?
4-[4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-pyridin-2-ylbut-3-yn-2-ol has a molecular weight of 340.39 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-pyridin-2-ylbut-3-yn-2-ol is sourced from PubChem (CID 162651748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).