4-[4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol

C19H14N4OS — CID 162649124

IUPAC4-[4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
SMILESCC(O)(C#Cc1ccc2nccc(-c3cn[nH]c3)c2c1)c1nccs1
InChIInChI=1S/C19H14N4OS/c1-19(24,18-21-8-9-25-18)6-4-13-2-3-17-16(10-13)15(5-7-20-17)14-11-22-23-12-14/h2-3,5,7-12,24H,1H3,(H,22,23)
InChIKeyAXMIALOLWNIBBY-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.34
Rot. Bonds2

About 4-[4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol

4-[4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol (PubChem CID 162649124) has the molecular formula C19H14N4OS and a molecular weight of 346.42 g/mol. Its IUPAC name is 4-[4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name4-[4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
PubChem CID162649124
Molecular FormulaC19H14N4OS
Molecular Weight346.42 g/mol
Exact Mass346.09
IUPAC Name4-[4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
SMILESCC(O)(C#Cc1ccc2nccc(-c3cn[nH]c3)c2c1)c1nccs1
InChIInChI=1S/C19H14N4OS/c1-19(24,18-21-8-9-25-18)6-4-13-2-3-17-16(10-13)15(5-7-20-17)14-11-22-23-12-14/h2-3,5,7-12,24H,1H3,(H,22,23)
InChIKeyAXMIALOLWNIBBY-UHFFFAOYSA-N
XLogP3.34
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1,3-thiazol-2-yl)but-3-yn-2-ol?
The IUPAC name of 4-[4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol (CID 162649124) is 4-[4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol.
What is the SMILES notation for 4-[4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?
The canonical SMILES for 4-[4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol is CC(O)(C#Cc1ccc2nccc(-c3cn[nH]c3)c2c1)c1nccs1.
What is the InChIKey of 4-[4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?
The InChIKey is AXMIALOLWNIBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4OS/c1-19(24,18-21-8-9-25-18)6-4-13-2-3-17-16(10-13)15(5-7-20-17)14-11-22-23-12-14/h2-3,5,7-12,24H,1H3,(H,22,23).
What are the key properties of 4-[4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol?
4-[4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol has a molecular weight of 346.42 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-pyrazol-4-yl)quinolin-6-yl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol is sourced from PubChem (CID 162649124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).