1-phenyl-4-(4-pyridazin-3-yloxypiperidin-1-yl)butane-1,4-dione

C19H21N3O3 — CID 71799324

IUPAC1-phenyl-4-(4-pyridazin-3-yloxypiperidin-1-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(Oc2cccnn2)CC1)c1ccccc1
InChIInChI=1S/C19H21N3O3/c23-17(15-5-2-1-3-6-15)8-9-19(24)22-13-10-16(11-14-22)25-18-7-4-12-20-21-18/h1-7,12,16H,8-11,13-14H2
InChIKeyRLHZERXOHAHFRL-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.51
Rot. Bonds6

About 1-phenyl-4-(4-pyridazin-3-yloxypiperidin-1-yl)butane-1,4-dione

1-phenyl-4-(4-pyridazin-3-yloxypiperidin-1-yl)butane-1,4-dione (PubChem CID 71799324) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-phenyl-4-(4-pyridazin-3-yloxypiperidin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-phenyl-4-(4-pyridazin-3-yloxypiperidin-1-yl)butane-1,4-dione
PubChem CID71799324
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Name1-phenyl-4-(4-pyridazin-3-yloxypiperidin-1-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(Oc2cccnn2)CC1)c1ccccc1
InChIInChI=1S/C19H21N3O3/c23-17(15-5-2-1-3-6-15)8-9-19(24)22-13-10-16(11-14-22)25-18-7-4-12-20-21-18/h1-7,12,16H,8-11,13-14H2
InChIKeyRLHZERXOHAHFRL-UHFFFAOYSA-N
XLogP2.51
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-(4-pyridazin-3-yloxypiperidin-1-yl)butane-1,4-dione?
The IUPAC name of 1-phenyl-4-(4-pyridazin-3-yloxypiperidin-1-yl)butane-1,4-dione (CID 71799324) is 1-phenyl-4-(4-pyridazin-3-yloxypiperidin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-phenyl-4-(4-pyridazin-3-yloxypiperidin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-phenyl-4-(4-pyridazin-3-yloxypiperidin-1-yl)butane-1,4-dione is O=C(CCC(=O)N1CCC(Oc2cccnn2)CC1)c1ccccc1.
What is the InChIKey of 1-phenyl-4-(4-pyridazin-3-yloxypiperidin-1-yl)butane-1,4-dione?
The InChIKey is RLHZERXOHAHFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-17(15-5-2-1-3-6-15)8-9-19(24)22-13-10-16(11-14-22)25-18-7-4-12-20-21-18/h1-7,12,16H,8-11,13-14H2.
What are the key properties of 1-phenyl-4-(4-pyridazin-3-yloxypiperidin-1-yl)butane-1,4-dione?
1-phenyl-4-(4-pyridazin-3-yloxypiperidin-1-yl)butane-1,4-dione has a molecular weight of 339.39 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-(4-pyridazin-3-yloxypiperidin-1-yl)butane-1,4-dione is sourced from PubChem (CID 71799324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).