6-[4-(2-cyclopropylethynyl)phenyl]-1-(oxan-2-ylmethyl)pyridazin-4-one

C21H22N2O2 — CID 164856247

IUPAC6-[4-(2-cyclopropylethynyl)phenyl]-1-(oxan-2-ylmethyl)pyridazin-4-one
SMILESO=c1cnn(CC2CCCCO2)c(-c2ccc(C#CC3CC3)cc2)c1
InChIInChI=1S/C21H22N2O2/c24-19-13-21(23(22-14-19)15-20-3-1-2-12-25-20)18-10-8-17(9-11-18)7-6-16-4-5-16/h8-11,13-14,16,20H,1-5,12,15H2
InChIKeyZKMVZQJQULEOGO-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.24
Rot. Bonds3

About 6-[4-(2-cyclopropylethynyl)phenyl]-1-(oxan-2-ylmethyl)pyridazin-4-one

6-[4-(2-cyclopropylethynyl)phenyl]-1-(oxan-2-ylmethyl)pyridazin-4-one (PubChem CID 164856247) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 6-[4-(2-cyclopropylethynyl)phenyl]-1-(oxan-2-ylmethyl)pyridazin-4-one.

Molecular Properties

Compound Name6-[4-(2-cyclopropylethynyl)phenyl]-1-(oxan-2-ylmethyl)pyridazin-4-one
PubChem CID164856247
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name6-[4-(2-cyclopropylethynyl)phenyl]-1-(oxan-2-ylmethyl)pyridazin-4-one
SMILESO=c1cnn(CC2CCCCO2)c(-c2ccc(C#CC3CC3)cc2)c1
InChIInChI=1S/C21H22N2O2/c24-19-13-21(23(22-14-19)15-20-3-1-2-12-25-20)18-10-8-17(9-11-18)7-6-16-4-5-16/h8-11,13-14,16,20H,1-5,12,15H2
InChIKeyZKMVZQJQULEOGO-UHFFFAOYSA-N
XLogP3.24
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-1-[[(2R)-oxan-2-yl]methyl]triazole
CID 164858228
4-[4-(2-cyclopropylethynyl)phenyl]-2-methyl-1-(oxan-2-ylmethyl)imidazole
CID 164858129
4-[4-(2-cyclopropylethynyl)phenyl]-6-[[(2R)-oxan-2-yl]methoxy]pyrimidine
CID 164856123
4-[4-(2-cyclopropylethynyl)phenyl]-1-[2-[[(2R)-oxan-2-yl]methoxy]ethyl]triazole
CID 164857034
4-[[5-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-1-(oxan-2-ylmethyl)triazole
CID 164857290
4-[4-(2-cyclopropylethynyl)-2-(methoxymethyl)phenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole
CID 164857944
2-[5-(2-cyclopropylethynyl)-2-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]acetonitrile
CID 164856999
[5-(2-cyclopropylethynyl)-2-methylphenyl]-[1-(oxan-2-ylmethyl)triazol-4-yl]methanol
CID 164858088
4-(2-cyclopropylethynyl)-2-[1-[1-(oxan-2-ylmethyl)triazol-4-yl]ethyl]pyridine
CID 164857428
4-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-1-(oxan-2-ylmethyl)triazole
CID 164858111
5-(cyclobutylamino)-2-(oxolan-2-ylmethyl)pyridazin-3-one
CID 103220570
5-[methyl(2-phenylethyl)amino]-2-[[(2R)-oxan-2-yl]methyl]pyridazin-3-one
CID 28956134

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-cyclopropylethynyl)phenyl]-1-(oxan-2-ylmethyl)pyridazin-4-one?
The IUPAC name of 6-[4-(2-cyclopropylethynyl)phenyl]-1-(oxan-2-ylmethyl)pyridazin-4-one (CID 164856247) is 6-[4-(2-cyclopropylethynyl)phenyl]-1-(oxan-2-ylmethyl)pyridazin-4-one.
What is the SMILES notation for 6-[4-(2-cyclopropylethynyl)phenyl]-1-(oxan-2-ylmethyl)pyridazin-4-one?
The canonical SMILES for 6-[4-(2-cyclopropylethynyl)phenyl]-1-(oxan-2-ylmethyl)pyridazin-4-one is O=c1cnn(CC2CCCCO2)c(-c2ccc(C#CC3CC3)cc2)c1.
What is the InChIKey of 6-[4-(2-cyclopropylethynyl)phenyl]-1-(oxan-2-ylmethyl)pyridazin-4-one?
The InChIKey is ZKMVZQJQULEOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c24-19-13-21(23(22-14-19)15-20-3-1-2-12-25-20)18-10-8-17(9-11-18)7-6-16-4-5-16/h8-11,13-14,16,20H,1-5,12,15H2.
What are the key properties of 6-[4-(2-cyclopropylethynyl)phenyl]-1-(oxan-2-ylmethyl)pyridazin-4-one?
6-[4-(2-cyclopropylethynyl)phenyl]-1-(oxan-2-ylmethyl)pyridazin-4-one has a molecular weight of 334.42 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-cyclopropylethynyl)phenyl]-1-(oxan-2-ylmethyl)pyridazin-4-one is sourced from PubChem (CID 164856247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).