3-[2-(4-butylphenyl)ethynyl]-6-methylpyridazine

C17H18N2 — CID 19984978

IUPAC3-[2-(4-butylphenyl)ethynyl]-6-methylpyridazine
SMILESCCCCc1ccc(C#Cc2ccc(C)nn2)cc1
InChIInChI=1S/C17H18N2/c1-3-4-5-15-7-9-16(10-8-15)11-13-17-12-6-14(2)18-19-17/h6-10,12H,3-5H2,1-2H3
InChIKeyVUFICAGXHXVSNI-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.53
Rot. Bonds3

About 3-[2-(4-butylphenyl)ethynyl]-6-methylpyridazine

3-[2-(4-butylphenyl)ethynyl]-6-methylpyridazine (PubChem CID 19984978) has the molecular formula C17H18N2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-[2-(4-butylphenyl)ethynyl]-6-methylpyridazine.

Molecular Properties

Compound Name3-[2-(4-butylphenyl)ethynyl]-6-methylpyridazine
PubChem CID19984978
Molecular FormulaC17H18N2
Molecular Weight250.34 g/mol
Exact Mass250.15
IUPAC Name3-[2-(4-butylphenyl)ethynyl]-6-methylpyridazine
SMILESCCCCc1ccc(C#Cc2ccc(C)nn2)cc1
InChIInChI=1S/C17H18N2/c1-3-4-5-15-7-9-16(10-8-15)11-13-17-12-6-14(2)18-19-17/h6-10,12H,3-5H2,1-2H3
InChIKeyVUFICAGXHXVSNI-UHFFFAOYSA-N
XLogP3.53
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,6-bis[2-(4-propylphenyl)ethynyl]pyridazine
CID 19985175
2-[2-(4-butylphenyl)ethynyl]-5-methylpyridine
CID 19983934
2-[2-(4-butylphenyl)ethynyl]-5-hexylpyridine
CID 19985049
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene
CID 123495791
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
5-octyl-2-[2-(4-propylphenyl)ethynyl]pyridine
CID 19984715
1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
CID 72534288
1-butyl-4-(3-methylbut-1-ynyl)benzene
CID 144704450
2-[2-(4-butylphenyl)ethynyl]-5-heptoxypyridine
CID 19984473
1-butyl-4-but-1-ynylbenzene
CID 173385360

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-butylphenyl)ethynyl]-6-methylpyridazine?
The IUPAC name of 3-[2-(4-butylphenyl)ethynyl]-6-methylpyridazine (CID 19984978) is 3-[2-(4-butylphenyl)ethynyl]-6-methylpyridazine.
What is the SMILES notation for 3-[2-(4-butylphenyl)ethynyl]-6-methylpyridazine?
The canonical SMILES for 3-[2-(4-butylphenyl)ethynyl]-6-methylpyridazine is CCCCc1ccc(C#Cc2ccc(C)nn2)cc1.
What is the InChIKey of 3-[2-(4-butylphenyl)ethynyl]-6-methylpyridazine?
The InChIKey is VUFICAGXHXVSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2/c1-3-4-5-15-7-9-16(10-8-15)11-13-17-12-6-14(2)18-19-17/h6-10,12H,3-5H2,1-2H3.
What are the key properties of 3-[2-(4-butylphenyl)ethynyl]-6-methylpyridazine?
3-[2-(4-butylphenyl)ethynyl]-6-methylpyridazine has a molecular weight of 250.34 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-butylphenyl)ethynyl]-6-methylpyridazine is sourced from PubChem (CID 19984978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).