3-[2-(4-butoxyphenyl)ethynyl]-6-chloropyridazine

C16H15ClN2O — CID 19984855

IUPAC3-[2-(4-butoxyphenyl)ethynyl]-6-chloropyridazine
SMILESCCCCOc1ccc(C#Cc2ccc(Cl)nn2)cc1
InChIInChI=1S/C16H15ClN2O/c1-2-3-12-20-15-9-5-13(6-10-15)4-7-14-8-11-16(17)19-18-14/h5-6,8-11H,2-3,12H2,1H3
InChIKeyNZQWQVRDVUKRQO-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.71
Rot. Bonds4

About 3-[2-(4-butoxyphenyl)ethynyl]-6-chloropyridazine

3-[2-(4-butoxyphenyl)ethynyl]-6-chloropyridazine (PubChem CID 19984855) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 3-[2-(4-butoxyphenyl)ethynyl]-6-chloropyridazine.

Molecular Properties

Compound Name3-[2-(4-butoxyphenyl)ethynyl]-6-chloropyridazine
PubChem CID19984855
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name3-[2-(4-butoxyphenyl)ethynyl]-6-chloropyridazine
SMILESCCCCOc1ccc(C#Cc2ccc(Cl)nn2)cc1
InChIInChI=1S/C16H15ClN2O/c1-2-3-12-20-15-9-5-13(6-10-15)4-7-14-8-11-16(17)19-18-14/h5-6,8-11H,2-3,12H2,1H3
InChIKeyNZQWQVRDVUKRQO-UHFFFAOYSA-N
XLogP3.71
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.71
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'}

Analyze 3-[2-(4-butoxyphenyl)ethynyl]-6-chloropyridazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,6-bis[2-(4-propoxyphenyl)ethynyl]pyridazine
CID 19984891
3-[2-(4-butoxyphenyl)ethynyl]-6-octylpyridazine
CID 19983747
2-chloro-5-[2-(4-pentoxyphenyl)ethynyl]pyridine
CID 19765873
2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine
CID 58721235
2-[2-(4-butoxyphenyl)ethynyl]-5-methylpyridine
CID 19983985
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
3-[2-(4-methoxyphenyl)ethynyl]-6-pentylpyridazine
CID 19984684
3-[2-(4-ethoxyphenyl)ethynyl]-6-propylpyridazine
CID 19984783
4-[2-[5-[2-(4-heptoxyphenyl)ethynyl]-2-pyridinyl]ethynyl]benzonitrile
CID 58721256
5-butyl-2-[2-(4-hexoxyphenyl)ethynyl]pyridine
CID 19984218
2-[2-(4-ethylphenyl)ethynyl]-5-octoxypyridine
CID 19985091
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-butoxyphenyl)ethynyl]-6-chloropyridazine?
The IUPAC name of 3-[2-(4-butoxyphenyl)ethynyl]-6-chloropyridazine (CID 19984855) is 3-[2-(4-butoxyphenyl)ethynyl]-6-chloropyridazine.
What is the SMILES notation for 3-[2-(4-butoxyphenyl)ethynyl]-6-chloropyridazine?
The canonical SMILES for 3-[2-(4-butoxyphenyl)ethynyl]-6-chloropyridazine is CCCCOc1ccc(C#Cc2ccc(Cl)nn2)cc1.
What is the InChIKey of 3-[2-(4-butoxyphenyl)ethynyl]-6-chloropyridazine?
The InChIKey is NZQWQVRDVUKRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-2-3-12-20-15-9-5-13(6-10-15)4-7-14-8-11-16(17)19-18-14/h5-6,8-11H,2-3,12H2,1H3.
What are the key properties of 3-[2-(4-butoxyphenyl)ethynyl]-6-chloropyridazine?
3-[2-(4-butoxyphenyl)ethynyl]-6-chloropyridazine has a molecular weight of 286.76 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-butoxyphenyl)ethynyl]-6-chloropyridazine is sourced from PubChem (CID 19984855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).