3-[2-(4-methoxyphenyl)ethynyl]-6-pentylpyridazine

C18H20N2O — CID 19984684

IUPAC3-[2-(4-methoxyphenyl)ethynyl]-6-pentylpyridazine
SMILESCCCCCc1ccc(C#Cc2ccc(OC)cc2)nn1
InChIInChI=1S/C18H20N2O/c1-3-4-5-6-16-11-12-17(20-19-16)10-7-15-8-13-18(21-2)14-9-15/h8-9,11-14H,3-6H2,1-2H3
InChIKeyFGRIIGRQBWRUHM-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.62
Rot. Bonds5

About 3-[2-(4-methoxyphenyl)ethynyl]-6-pentylpyridazine

3-[2-(4-methoxyphenyl)ethynyl]-6-pentylpyridazine (PubChem CID 19984684) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethynyl]-6-pentylpyridazine.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethynyl]-6-pentylpyridazine
PubChem CID19984684
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name3-[2-(4-methoxyphenyl)ethynyl]-6-pentylpyridazine
SMILESCCCCCc1ccc(C#Cc2ccc(OC)cc2)nn1
InChIInChI=1S/C18H20N2O/c1-3-4-5-6-16-11-12-17(20-19-16)10-7-15-8-13-18(21-2)14-9-15/h8-9,11-14H,3-6H2,1-2H3
InChIKeyFGRIIGRQBWRUHM-UHFFFAOYSA-N
XLogP3.62
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-butoxyphenyl)ethynyl]-6-octylpyridazine
CID 19983747
3-[2-(4-ethoxyphenyl)ethynyl]-6-propylpyridazine
CID 19984783
1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 613607
5-methoxy-2-[2-(4-octylphenyl)ethynyl]pyridine
CID 19984898
3-decyl-6-[2-(4-pent-1-enylphenyl)ethynyl]pyridazine
CID 54372193
3,6-bis[2-(4-propoxyphenyl)ethynyl]pyridazine
CID 19984891
3-[2-(4-butoxyphenyl)ethynyl]-6-chloropyridazine
CID 19984855
1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
CID 67827439
3,6-bis[2-(4-propylphenyl)ethynyl]pyridazine
CID 19985175
2-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-6-pentylnaphthalene
CID 19912406
2-[2-(4-ethoxyphenyl)ethynyl]-5-hexylpyridine
CID 19984964
2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine
CID 58721235

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethynyl]-6-pentylpyridazine?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethynyl]-6-pentylpyridazine (CID 19984684) is 3-[2-(4-methoxyphenyl)ethynyl]-6-pentylpyridazine.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethynyl]-6-pentylpyridazine?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethynyl]-6-pentylpyridazine is CCCCCc1ccc(C#Cc2ccc(OC)cc2)nn1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethynyl]-6-pentylpyridazine?
The InChIKey is FGRIIGRQBWRUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-3-4-5-6-16-11-12-17(20-19-16)10-7-15-8-13-18(21-2)14-9-15/h8-9,11-14H,3-6H2,1-2H3.
What are the key properties of 3-[2-(4-methoxyphenyl)ethynyl]-6-pentylpyridazine?
3-[2-(4-methoxyphenyl)ethynyl]-6-pentylpyridazine has a molecular weight of 280.37 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethynyl]-6-pentylpyridazine is sourced from PubChem (CID 19984684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).