3-[1-(3-chlorobenzoyl)piperidin-4-yl]-4-(3-methyl-1,2-oxazol-5-yl)-1H-pyridazin-6-one

C20H19ClN4O3 — CID 46962332

IUPAC3-[1-(3-chlorobenzoyl)piperidin-4-yl]-4-(3-methyl-1,2-oxazol-5-yl)-1H-pyridazin-6-one
SMILESCc1cc(-c2cc(=O)[nH]nc2C2CCN(C(=O)c3cccc(Cl)c3)CC2)on1
InChIInChI=1S/C20H19ClN4O3/c1-12-9-17(28-24-12)16-11-18(26)22-23-19(16)13-5-7-25(8-6-13)20(27)14-3-2-4-15(21)10-14/h2-4,9-11,13H,5-8H2,1H3,(H,22,26)
InChIKeyIVQYYMKDQRUFGB-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.41
Rot. Bonds3

About 3-[1-(3-chlorobenzoyl)piperidin-4-yl]-4-(3-methyl-1,2-oxazol-5-yl)-1H-pyridazin-6-one

3-[1-(3-chlorobenzoyl)piperidin-4-yl]-4-(3-methyl-1,2-oxazol-5-yl)-1H-pyridazin-6-one (PubChem CID 46962332) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is 3-[1-(3-chlorobenzoyl)piperidin-4-yl]-4-(3-methyl-1,2-oxazol-5-yl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[1-(3-chlorobenzoyl)piperidin-4-yl]-4-(3-methyl-1,2-oxazol-5-yl)-1H-pyridazin-6-one
PubChem CID46962332
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Name3-[1-(3-chlorobenzoyl)piperidin-4-yl]-4-(3-methyl-1,2-oxazol-5-yl)-1H-pyridazin-6-one
SMILESCc1cc(-c2cc(=O)[nH]nc2C2CCN(C(=O)c3cccc(Cl)c3)CC2)on1
InChIInChI=1S/C20H19ClN4O3/c1-12-9-17(28-24-12)16-11-18(26)22-23-19(16)13-5-7-25(8-6-13)20(27)14-3-2-4-15(21)10-14/h2-4,9-11,13H,5-8H2,1H3,(H,22,26)
InChIKeyIVQYYMKDQRUFGB-UHFFFAOYSA-N
XLogP3.41
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chlorobenzoyl)piperidin-4-yl]-4-(3-methyl-1,2-oxazol-5-yl)-1H-pyridazin-6-one?
The IUPAC name of 3-[1-(3-chlorobenzoyl)piperidin-4-yl]-4-(3-methyl-1,2-oxazol-5-yl)-1H-pyridazin-6-one (CID 46962332) is 3-[1-(3-chlorobenzoyl)piperidin-4-yl]-4-(3-methyl-1,2-oxazol-5-yl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-[1-(3-chlorobenzoyl)piperidin-4-yl]-4-(3-methyl-1,2-oxazol-5-yl)-1H-pyridazin-6-one?
The canonical SMILES for 3-[1-(3-chlorobenzoyl)piperidin-4-yl]-4-(3-methyl-1,2-oxazol-5-yl)-1H-pyridazin-6-one is Cc1cc(-c2cc(=O)[nH]nc2C2CCN(C(=O)c3cccc(Cl)c3)CC2)on1.
What is the InChIKey of 3-[1-(3-chlorobenzoyl)piperidin-4-yl]-4-(3-methyl-1,2-oxazol-5-yl)-1H-pyridazin-6-one?
The InChIKey is IVQYYMKDQRUFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-12-9-17(28-24-12)16-11-18(26)22-23-19(16)13-5-7-25(8-6-13)20(27)14-3-2-4-15(21)10-14/h2-4,9-11,13H,5-8H2,1H3,(H,22,26).
What are the key properties of 3-[1-(3-chlorobenzoyl)piperidin-4-yl]-4-(3-methyl-1,2-oxazol-5-yl)-1H-pyridazin-6-one?
3-[1-(3-chlorobenzoyl)piperidin-4-yl]-4-(3-methyl-1,2-oxazol-5-yl)-1H-pyridazin-6-one has a molecular weight of 398.85 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chlorobenzoyl)piperidin-4-yl]-4-(3-methyl-1,2-oxazol-5-yl)-1H-pyridazin-6-one is sourced from PubChem (CID 46962332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).