3-(2,3-dihydropyridin-5-yl)-1-(5-methylhexa-3,5-dien-1-yn-3-yl)-6-methylidenepyridazine

C17H17N3 — CID 123152620

IUPAC3-(2,3-dihydropyridin-5-yl)-1-(5-methylhexa-3,5-dien-1-yn-3-yl)-6-methylidenepyridazine
SMILESC#CC(=CC(=C)C)N1N=C(C2=CCCN=C2)C=CC1=C
InChIInChI=1S/C17H17N3/c1-5-16(11-13(2)3)20-14(4)8-9-17(19-20)15-7-6-10-18-12-15/h1,7-9,11-12H,2,4,6,10H2,3H3
InChIKeyJXNPMFLKVFHMKL-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.22
Rot. Bonds3

About 3-(2,3-dihydropyridin-5-yl)-1-(5-methylhexa-3,5-dien-1-yn-3-yl)-6-methylidenepyridazine

3-(2,3-dihydropyridin-5-yl)-1-(5-methylhexa-3,5-dien-1-yn-3-yl)-6-methylidenepyridazine (PubChem CID 123152620) has the molecular formula C17H17N3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-(2,3-dihydropyridin-5-yl)-1-(5-methylhexa-3,5-dien-1-yn-3-yl)-6-methylidenepyridazine.

Molecular Properties

Compound Name3-(2,3-dihydropyridin-5-yl)-1-(5-methylhexa-3,5-dien-1-yn-3-yl)-6-methylidenepyridazine
PubChem CID123152620
Molecular FormulaC17H17N3
Molecular Weight263.34 g/mol
Exact Mass263.14
IUPAC Name3-(2,3-dihydropyridin-5-yl)-1-(5-methylhexa-3,5-dien-1-yn-3-yl)-6-methylidenepyridazine
SMILESC#CC(=CC(=C)C)N1N=C(C2=CCCN=C2)C=CC1=C
InChIInChI=1S/C17H17N3/c1-5-16(11-13(2)3)20-14(4)8-9-17(19-20)15-7-6-10-18-12-15/h1,7-9,11-12H,2,4,6,10H2,3H3
InChIKeyJXNPMFLKVFHMKL-UHFFFAOYSA-N
XLogP3.22
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-Methylhept-3-en-1-yn-3-yl)-6-methylidenepyridazine
CID 123896861
1-[(Z)-5-methylhex-3-en-1-yn-3-yl]-6-methylidenepyridazine
CID 145668185

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydropyridin-5-yl)-1-(5-methylhexa-3,5-dien-1-yn-3-yl)-6-methylidenepyridazine?
The IUPAC name of 3-(2,3-dihydropyridin-5-yl)-1-(5-methylhexa-3,5-dien-1-yn-3-yl)-6-methylidenepyridazine (CID 123152620) is 3-(2,3-dihydropyridin-5-yl)-1-(5-methylhexa-3,5-dien-1-yn-3-yl)-6-methylidenepyridazine.
What is the SMILES notation for 3-(2,3-dihydropyridin-5-yl)-1-(5-methylhexa-3,5-dien-1-yn-3-yl)-6-methylidenepyridazine?
The canonical SMILES for 3-(2,3-dihydropyridin-5-yl)-1-(5-methylhexa-3,5-dien-1-yn-3-yl)-6-methylidenepyridazine is C#CC(=CC(=C)C)N1N=C(C2=CCCN=C2)C=CC1=C.
What is the InChIKey of 3-(2,3-dihydropyridin-5-yl)-1-(5-methylhexa-3,5-dien-1-yn-3-yl)-6-methylidenepyridazine?
The InChIKey is JXNPMFLKVFHMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3/c1-5-16(11-13(2)3)20-14(4)8-9-17(19-20)15-7-6-10-18-12-15/h1,7-9,11-12H,2,4,6,10H2,3H3.
What are the key properties of 3-(2,3-dihydropyridin-5-yl)-1-(5-methylhexa-3,5-dien-1-yn-3-yl)-6-methylidenepyridazine?
3-(2,3-dihydropyridin-5-yl)-1-(5-methylhexa-3,5-dien-1-yn-3-yl)-6-methylidenepyridazine has a molecular weight of 263.34 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydropyridin-5-yl)-1-(5-methylhexa-3,5-dien-1-yn-3-yl)-6-methylidenepyridazine is sourced from PubChem (CID 123152620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).