5-[[(3R)-1-benzylpiperidin-3-yl]amino]-4-chloro-2-methylpyridazin-3-one

C17H21ClN4O — CID 52676630

IUPAC5-[[(3R)-1-benzylpiperidin-3-yl]amino]-4-chloro-2-methylpyridazin-3-one
SMILESCn1ncc(N[C@@H]2CCCN(Cc3ccccc3)C2)c(Cl)c1=O
InChIInChI=1S/C17H21ClN4O/c1-21-17(23)16(18)15(10-19-21)20-14-8-5-9-22(12-14)11-13-6-3-2-4-7-13/h2-4,6-7,10,14,20H,5,8-9,11-12H2,1H3/t14-/m1/s1
InChIKeyXPMSGNKIIJCSLZ-CQSZACIVSA-N
MW332.83 g/mol
LogP2.51
Rot. Bonds4

About 5-[[(3R)-1-benzylpiperidin-3-yl]amino]-4-chloro-2-methylpyridazin-3-one

5-[[(3R)-1-benzylpiperidin-3-yl]amino]-4-chloro-2-methylpyridazin-3-one (PubChem CID 52676630) has the molecular formula C17H21ClN4O and a molecular weight of 332.83 g/mol. Its IUPAC name is 5-[[(3R)-1-benzylpiperidin-3-yl]amino]-4-chloro-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[[(3R)-1-benzylpiperidin-3-yl]amino]-4-chloro-2-methylpyridazin-3-one
PubChem CID52676630
Molecular FormulaC17H21ClN4O
Molecular Weight332.83 g/mol
Exact Mass332.14
IUPAC Name5-[[(3R)-1-benzylpiperidin-3-yl]amino]-4-chloro-2-methylpyridazin-3-one
SMILESCn1ncc(N[C@@H]2CCCN(Cc3ccccc3)C2)c(Cl)c1=O
InChIInChI=1S/C17H21ClN4O/c1-21-17(23)16(18)15(10-19-21)20-14-8-5-9-22(12-14)11-13-6-3-2-4-7-13/h2-4,6-7,10,14,20H,5,8-9,11-12H2,1H3/t14-/m1/s1
InChIKeyXPMSGNKIIJCSLZ-CQSZACIVSA-N
XLogP2.51
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
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-[[(3R)-1-benzylpiperidin-3-yl]amino]-4-chloro-2-methylpyridazin-3-one?
The IUPAC name of 5-[[(3R)-1-benzylpiperidin-3-yl]amino]-4-chloro-2-methylpyridazin-3-one (CID 52676630) is 5-[[(3R)-1-benzylpiperidin-3-yl]amino]-4-chloro-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[[(3R)-1-benzylpiperidin-3-yl]amino]-4-chloro-2-methylpyridazin-3-one?
The canonical SMILES for 5-[[(3R)-1-benzylpiperidin-3-yl]amino]-4-chloro-2-methylpyridazin-3-one is Cn1ncc(N[C@@H]2CCCN(Cc3ccccc3)C2)c(Cl)c1=O.
What is the InChIKey of 5-[[(3R)-1-benzylpiperidin-3-yl]amino]-4-chloro-2-methylpyridazin-3-one?
The InChIKey is XPMSGNKIIJCSLZ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-21-17(23)16(18)15(10-19-21)20-14-8-5-9-22(12-14)11-13-6-3-2-4-7-13/h2-4,6-7,10,14,20H,5,8-9,11-12H2,1H3/t14-/m1/s1.
What are the key properties of 5-[[(3R)-1-benzylpiperidin-3-yl]amino]-4-chloro-2-methylpyridazin-3-one?
5-[[(3R)-1-benzylpiperidin-3-yl]amino]-4-chloro-2-methylpyridazin-3-one has a molecular weight of 332.83 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-1-benzylpiperidin-3-yl]amino]-4-chloro-2-methylpyridazin-3-one is sourced from PubChem (CID 52676630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).