2-[(2S)-2-hydroxy-4-phenylbutyl]pyridazin-3-one

C14H16N2O2 — CID 99843556

IUPAC2-[(2S)-2-hydroxy-4-phenylbutyl]pyridazin-3-one
SMILESO=c1cccnn1C[C@@H](O)CCc1ccccc1
InChIInChI=1S/C14H16N2O2/c17-13(9-8-12-5-2-1-3-6-12)11-16-14(18)7-4-10-15-16/h1-7,10,13,17H,8-9,11H2/t13-/m0/s1
InChIKeyCORREKFZVJZWKL-ZDUSSCGKSA-N
MW244.29 g/mol
LogP1.24
Rot. Bonds5

About 2-[(2S)-2-hydroxy-4-phenylbutyl]pyridazin-3-one

2-[(2S)-2-hydroxy-4-phenylbutyl]pyridazin-3-one (PubChem CID 99843556) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-[(2S)-2-hydroxy-4-phenylbutyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[(2S)-2-hydroxy-4-phenylbutyl]pyridazin-3-one
PubChem CID99843556
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-[(2S)-2-hydroxy-4-phenylbutyl]pyridazin-3-one
SMILESO=c1cccnn1C[C@@H](O)CCc1ccccc1
InChIInChI=1S/C14H16N2O2/c17-13(9-8-12-5-2-1-3-6-12)11-16-14(18)7-4-10-15-16/h1-7,10,13,17H,8-9,11H2/t13-/m0/s1
InChIKeyCORREKFZVJZWKL-ZDUSSCGKSA-N
XLogP1.24
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-hydroxy-4-phenylbutyl]pyridazin-3-one?
The IUPAC name of 2-[(2S)-2-hydroxy-4-phenylbutyl]pyridazin-3-one (CID 99843556) is 2-[(2S)-2-hydroxy-4-phenylbutyl]pyridazin-3-one.
What is the SMILES notation for 2-[(2S)-2-hydroxy-4-phenylbutyl]pyridazin-3-one?
The canonical SMILES for 2-[(2S)-2-hydroxy-4-phenylbutyl]pyridazin-3-one is O=c1cccnn1C[C@@H](O)CCc1ccccc1.
What is the InChIKey of 2-[(2S)-2-hydroxy-4-phenylbutyl]pyridazin-3-one?
The InChIKey is CORREKFZVJZWKL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16N2O2/c17-13(9-8-12-5-2-1-3-6-12)11-16-14(18)7-4-10-15-16/h1-7,10,13,17H,8-9,11H2/t13-/m0/s1.
What are the key properties of 2-[(2S)-2-hydroxy-4-phenylbutyl]pyridazin-3-one?
2-[(2S)-2-hydroxy-4-phenylbutyl]pyridazin-3-one has a molecular weight of 244.29 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-hydroxy-4-phenylbutyl]pyridazin-3-one is sourced from PubChem (CID 99843556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).