2-[1-(1-benzyl-5-methylpyrazol-4-yl)-1-oxopropan-2-yl]-6-ethenylpyridazin-3-one

C20H20N4O2 — CID 139467802

IUPAC2-[1-(1-benzyl-5-methylpyrazol-4-yl)-1-oxopropan-2-yl]-6-ethenylpyridazin-3-one
SMILESC=Cc1ccc(=O)n(C(C)C(=O)c2cnn(Cc3ccccc3)c2C)n1
InChIInChI=1S/C20H20N4O2/c1-4-17-10-11-19(25)24(22-17)15(3)20(26)18-12-21-23(14(18)2)13-16-8-6-5-7-9-16/h4-12,15H,1,13H2,2-3H3
InChIKeyXOVVIAKBWRUJPC-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.88
Rot. Bonds6

About 2-[1-(1-benzyl-5-methylpyrazol-4-yl)-1-oxopropan-2-yl]-6-ethenylpyridazin-3-one

2-[1-(1-benzyl-5-methylpyrazol-4-yl)-1-oxopropan-2-yl]-6-ethenylpyridazin-3-one (PubChem CID 139467802) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-[1-(1-benzyl-5-methylpyrazol-4-yl)-1-oxopropan-2-yl]-6-ethenylpyridazin-3-one.

Molecular Properties

Compound Name2-[1-(1-benzyl-5-methylpyrazol-4-yl)-1-oxopropan-2-yl]-6-ethenylpyridazin-3-one
PubChem CID139467802
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name2-[1-(1-benzyl-5-methylpyrazol-4-yl)-1-oxopropan-2-yl]-6-ethenylpyridazin-3-one
SMILESC=Cc1ccc(=O)n(C(C)C(=O)c2cnn(Cc3ccccc3)c2C)n1
InChIInChI=1S/C20H20N4O2/c1-4-17-10-11-19(25)24(22-17)15(3)20(26)18-12-21-23(14(18)2)13-16-8-6-5-7-9-16/h4-12,15H,1,13H2,2-3H3
InChIKeyXOVVIAKBWRUJPC-UHFFFAOYSA-N
XLogP2.88
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzyl-5-methylpyrazol-4-yl)-1-oxopropan-2-yl]-6-ethenylpyridazin-3-one?
The IUPAC name of 2-[1-(1-benzyl-5-methylpyrazol-4-yl)-1-oxopropan-2-yl]-6-ethenylpyridazin-3-one (CID 139467802) is 2-[1-(1-benzyl-5-methylpyrazol-4-yl)-1-oxopropan-2-yl]-6-ethenylpyridazin-3-one.
What is the SMILES notation for 2-[1-(1-benzyl-5-methylpyrazol-4-yl)-1-oxopropan-2-yl]-6-ethenylpyridazin-3-one?
The canonical SMILES for 2-[1-(1-benzyl-5-methylpyrazol-4-yl)-1-oxopropan-2-yl]-6-ethenylpyridazin-3-one is C=Cc1ccc(=O)n(C(C)C(=O)c2cnn(Cc3ccccc3)c2C)n1.
What is the InChIKey of 2-[1-(1-benzyl-5-methylpyrazol-4-yl)-1-oxopropan-2-yl]-6-ethenylpyridazin-3-one?
The InChIKey is XOVVIAKBWRUJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-4-17-10-11-19(25)24(22-17)15(3)20(26)18-12-21-23(14(18)2)13-16-8-6-5-7-9-16/h4-12,15H,1,13H2,2-3H3.
What are the key properties of 2-[1-(1-benzyl-5-methylpyrazol-4-yl)-1-oxopropan-2-yl]-6-ethenylpyridazin-3-one?
2-[1-(1-benzyl-5-methylpyrazol-4-yl)-1-oxopropan-2-yl]-6-ethenylpyridazin-3-one has a molecular weight of 348.41 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzyl-5-methylpyrazol-4-yl)-1-oxopropan-2-yl]-6-ethenylpyridazin-3-one is sourced from PubChem (CID 139467802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).