5-[(3S)-3-anilinopiperidin-1-yl]-4-chloro-2-methylpyridazin-3-one

C16H19ClN4O — CID 97226291

IUPAC5-[(3S)-3-anilinopiperidin-1-yl]-4-chloro-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCC[C@H](Nc3ccccc3)C2)c(Cl)c1=O
InChIInChI=1S/C16H19ClN4O/c1-20-16(22)15(17)14(10-18-20)21-9-5-8-13(11-21)19-12-6-3-2-4-7-12/h2-4,6-7,10,13,19H,5,8-9,11H2,1H3/t13-/m0/s1
InChIKeyKOJVVFCVFOMEDO-ZDUSSCGKSA-N
MW318.81 g/mol
LogP2.51
Rot. Bonds3

About 5-[(3S)-3-anilinopiperidin-1-yl]-4-chloro-2-methylpyridazin-3-one

5-[(3S)-3-anilinopiperidin-1-yl]-4-chloro-2-methylpyridazin-3-one (PubChem CID 97226291) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is 5-[(3S)-3-anilinopiperidin-1-yl]-4-chloro-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[(3S)-3-anilinopiperidin-1-yl]-4-chloro-2-methylpyridazin-3-one
PubChem CID97226291
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name5-[(3S)-3-anilinopiperidin-1-yl]-4-chloro-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCC[C@H](Nc3ccccc3)C2)c(Cl)c1=O
InChIInChI=1S/C16H19ClN4O/c1-20-16(22)15(17)14(10-18-20)21-9-5-8-13(11-21)19-12-6-3-2-4-7-12/h2-4,6-7,10,13,19H,5,8-9,11H2,1H3/t13-/m0/s1
InChIKeyKOJVVFCVFOMEDO-ZDUSSCGKSA-N
XLogP2.51
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-anilinopiperidin-1-yl]-4-chloro-2-methylpyridazin-3-one?
The IUPAC name of 5-[(3S)-3-anilinopiperidin-1-yl]-4-chloro-2-methylpyridazin-3-one (CID 97226291) is 5-[(3S)-3-anilinopiperidin-1-yl]-4-chloro-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[(3S)-3-anilinopiperidin-1-yl]-4-chloro-2-methylpyridazin-3-one?
The canonical SMILES for 5-[(3S)-3-anilinopiperidin-1-yl]-4-chloro-2-methylpyridazin-3-one is Cn1ncc(N2CCC[C@H](Nc3ccccc3)C2)c(Cl)c1=O.
What is the InChIKey of 5-[(3S)-3-anilinopiperidin-1-yl]-4-chloro-2-methylpyridazin-3-one?
The InChIKey is KOJVVFCVFOMEDO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-20-16(22)15(17)14(10-18-20)21-9-5-8-13(11-21)19-12-6-3-2-4-7-12/h2-4,6-7,10,13,19H,5,8-9,11H2,1H3/t13-/m0/s1.
What are the key properties of 5-[(3S)-3-anilinopiperidin-1-yl]-4-chloro-2-methylpyridazin-3-one?
5-[(3S)-3-anilinopiperidin-1-yl]-4-chloro-2-methylpyridazin-3-one has a molecular weight of 318.81 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-anilinopiperidin-1-yl]-4-chloro-2-methylpyridazin-3-one is sourced from PubChem (CID 97226291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).