4-chloro-5-(3,5-dimethylpiperidin-1-yl)-2-phenylpyridazin-3-one

C17H20ClN3O — CID 3611444

IUPAC4-chloro-5-(3,5-dimethylpiperidin-1-yl)-2-phenylpyridazin-3-one
SMILESCC1CC(C)CN(c2cnn(-c3ccccc3)c(=O)c2Cl)C1
InChIInChI=1S/C17H20ClN3O/c1-12-8-13(2)11-20(10-12)15-9-19-21(17(22)16(15)18)14-6-4-3-5-7-14/h3-7,9,12-13H,8,10-11H2,1-2H3
InChIKeyHWGHTXZWNJERJP-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.37
Rot. Bonds2

About 4-chloro-5-(3,5-dimethylpiperidin-1-yl)-2-phenylpyridazin-3-one

4-chloro-5-(3,5-dimethylpiperidin-1-yl)-2-phenylpyridazin-3-one (PubChem CID 3611444) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 4-chloro-5-(3,5-dimethylpiperidin-1-yl)-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(3,5-dimethylpiperidin-1-yl)-2-phenylpyridazin-3-one
PubChem CID3611444
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name4-chloro-5-(3,5-dimethylpiperidin-1-yl)-2-phenylpyridazin-3-one
SMILESCC1CC(C)CN(c2cnn(-c3ccccc3)c(=O)c2Cl)C1
InChIInChI=1S/C17H20ClN3O/c1-12-8-13(2)11-20(10-12)15-9-19-21(17(22)16(15)18)14-6-4-3-5-7-14/h3-7,9,12-13H,8,10-11H2,1-2H3
InChIKeyHWGHTXZWNJERJP-UHFFFAOYSA-N
XLogP3.37
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(3,5-dimethylpiperidin-1-yl)-2-phenylpyridazin-3-one?
The IUPAC name of 4-chloro-5-(3,5-dimethylpiperidin-1-yl)-2-phenylpyridazin-3-one (CID 3611444) is 4-chloro-5-(3,5-dimethylpiperidin-1-yl)-2-phenylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(3,5-dimethylpiperidin-1-yl)-2-phenylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-(3,5-dimethylpiperidin-1-yl)-2-phenylpyridazin-3-one is CC1CC(C)CN(c2cnn(-c3ccccc3)c(=O)c2Cl)C1.
What is the InChIKey of 4-chloro-5-(3,5-dimethylpiperidin-1-yl)-2-phenylpyridazin-3-one?
The InChIKey is HWGHTXZWNJERJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-12-8-13(2)11-20(10-12)15-9-19-21(17(22)16(15)18)14-6-4-3-5-7-14/h3-7,9,12-13H,8,10-11H2,1-2H3.
What are the key properties of 4-chloro-5-(3,5-dimethylpiperidin-1-yl)-2-phenylpyridazin-3-one?
4-chloro-5-(3,5-dimethylpiperidin-1-yl)-2-phenylpyridazin-3-one has a molecular weight of 317.82 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(3,5-dimethylpiperidin-1-yl)-2-phenylpyridazin-3-one is sourced from PubChem (CID 3611444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).