7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-1-ol

C21H24N2OS — CID 58366224

IUPAC7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-1-ol
SMILESOC(CCCCCCc1ccccc1)c1ccc(-c2cccs2)nn1
InChIInChI=1S/C21H24N2OS/c24-20(12-7-2-1-4-9-17-10-5-3-6-11-17)18-14-15-19(23-22-18)21-13-8-16-25-21/h3,5-6,8,10-11,13-16,20,24H,1-2,4,7,9,12H2
InChIKeyKQIQSBHISQPZTF-UHFFFAOYSA-N
MW352.50 g/mol
LogP5.43
Rot. Bonds9

About 7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-1-ol

7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-1-ol (PubChem CID 58366224) has the molecular formula C21H24N2OS and a molecular weight of 352.50 g/mol. Its IUPAC name is 7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-1-ol.

Molecular Properties

Compound Name7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-1-ol
PubChem CID58366224
Molecular FormulaC21H24N2OS
Molecular Weight352.50 g/mol
Exact Mass352.16
IUPAC Name7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-1-ol
SMILESOC(CCCCCCc1ccccc1)c1ccc(-c2cccs2)nn1
InChIInChI=1S/C21H24N2OS/c24-20(12-7-2-1-4-9-17-10-5-3-6-11-17)18-14-15-19(23-22-18)21-13-8-16-25-21/h3,5-6,8,10-11,13-16,20,24H,1-2,4,7,9,12H2
InChIKeyKQIQSBHISQPZTF-UHFFFAOYSA-N
XLogP5.43
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.50
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-1-ol?
The IUPAC name of 7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-1-ol (CID 58366224) is 7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-1-ol.
What is the SMILES notation for 7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-1-ol?
The canonical SMILES for 7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-1-ol is OC(CCCCCCc1ccccc1)c1ccc(-c2cccs2)nn1.
What is the InChIKey of 7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-1-ol?
The InChIKey is KQIQSBHISQPZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2OS/c24-20(12-7-2-1-4-9-17-10-5-3-6-11-17)18-14-15-19(23-22-18)21-13-8-16-25-21/h3,5-6,8,10-11,13-16,20,24H,1-2,4,7,9,12H2.
What are the key properties of 7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-1-ol?
7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-1-ol has a molecular weight of 352.50 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-1-ol is sourced from PubChem (CID 58366224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).