3-(3,3-diethoxyprop-1-ynyl)-4-methyl-6-phenylpyridazine

C18H20N2O2 — CID 14922189

IUPAC3-(3,3-diethoxyprop-1-ynyl)-4-methyl-6-phenylpyridazine
SMILESCCOC(C#Cc1nnc(-c2ccccc2)cc1C)OCC
InChIInChI=1S/C18H20N2O2/c1-4-21-18(22-5-2)12-11-16-14(3)13-17(20-19-16)15-9-7-6-8-10-15/h6-10,13,18H,4-5H2,1-3H3
InChIKeyRBXGKYQNTBZRFB-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.20
Rot. Bonds5

About 3-(3,3-diethoxyprop-1-ynyl)-4-methyl-6-phenylpyridazine

3-(3,3-diethoxyprop-1-ynyl)-4-methyl-6-phenylpyridazine (PubChem CID 14922189) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-(3,3-diethoxyprop-1-ynyl)-4-methyl-6-phenylpyridazine.

Molecular Properties

Compound Name3-(3,3-diethoxyprop-1-ynyl)-4-methyl-6-phenylpyridazine
PubChem CID14922189
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name3-(3,3-diethoxyprop-1-ynyl)-4-methyl-6-phenylpyridazine
SMILESCCOC(C#Cc1nnc(-c2ccccc2)cc1C)OCC
InChIInChI=1S/C18H20N2O2/c1-4-21-18(22-5-2)12-11-16-14(3)13-17(20-19-16)15-9-7-6-8-10-15/h6-10,13,18H,4-5H2,1-3H3
InChIKeyRBXGKYQNTBZRFB-UHFFFAOYSA-N
XLogP3.20
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-diethoxyprop-1-ynyl)-4-methyl-6-phenylpyridazine?
The IUPAC name of 3-(3,3-diethoxyprop-1-ynyl)-4-methyl-6-phenylpyridazine (CID 14922189) is 3-(3,3-diethoxyprop-1-ynyl)-4-methyl-6-phenylpyridazine.
What is the SMILES notation for 3-(3,3-diethoxyprop-1-ynyl)-4-methyl-6-phenylpyridazine?
The canonical SMILES for 3-(3,3-diethoxyprop-1-ynyl)-4-methyl-6-phenylpyridazine is CCOC(C#Cc1nnc(-c2ccccc2)cc1C)OCC.
What is the InChIKey of 3-(3,3-diethoxyprop-1-ynyl)-4-methyl-6-phenylpyridazine?
The InChIKey is RBXGKYQNTBZRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-4-21-18(22-5-2)12-11-16-14(3)13-17(20-19-16)15-9-7-6-8-10-15/h6-10,13,18H,4-5H2,1-3H3.
What are the key properties of 3-(3,3-diethoxyprop-1-ynyl)-4-methyl-6-phenylpyridazine?
3-(3,3-diethoxyprop-1-ynyl)-4-methyl-6-phenylpyridazine has a molecular weight of 296.37 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-diethoxyprop-1-ynyl)-4-methyl-6-phenylpyridazine is sourced from PubChem (CID 14922189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).