4-bromo-5-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methylamino]-2-methylpyridazin-3-one

C19H25BrN4O2 — CID 86942831

IUPAC4-bromo-5-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methylamino]-2-methylpyridazin-3-one
SMILESCn1ncc(NCC2CCN(CC(O)c3ccccc3)CC2)c(Br)c1=O
InChIInChI=1S/C19H25BrN4O2/c1-23-19(26)18(20)16(12-22-23)21-11-14-7-9-24(10-8-14)13-17(25)15-5-3-2-4-6-15/h2-6,12,14,17,21,25H,7-11,13H2,1H3
InChIKeyYWOQMPSCPNJRKH-UHFFFAOYSA-N
MW421.34 g/mol
LogP2.40
Rot. Bonds6

About 4-bromo-5-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methylamino]-2-methylpyridazin-3-one

4-bromo-5-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methylamino]-2-methylpyridazin-3-one (PubChem CID 86942831) has the molecular formula C19H25BrN4O2 and a molecular weight of 421.34 g/mol. Its IUPAC name is 4-bromo-5-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methylamino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methylamino]-2-methylpyridazin-3-one
PubChem CID86942831
Molecular FormulaC19H25BrN4O2
Molecular Weight421.34 g/mol
Exact Mass420.12
IUPAC Name4-bromo-5-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methylamino]-2-methylpyridazin-3-one
SMILESCn1ncc(NCC2CCN(CC(O)c3ccccc3)CC2)c(Br)c1=O
InChIInChI=1S/C19H25BrN4O2/c1-23-19(26)18(20)16(12-22-23)21-11-14-7-9-24(10-8-14)13-17(25)15-5-3-2-4-6-15/h2-6,12,14,17,21,25H,7-11,13H2,1H3
InChIKeyYWOQMPSCPNJRKH-UHFFFAOYSA-N
XLogP2.40
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methylamino]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methylamino]-2-methylpyridazin-3-one (CID 86942831) is 4-bromo-5-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methylamino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methylamino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methylamino]-2-methylpyridazin-3-one is Cn1ncc(NCC2CCN(CC(O)c3ccccc3)CC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methylamino]-2-methylpyridazin-3-one?
The InChIKey is YWOQMPSCPNJRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN4O2/c1-23-19(26)18(20)16(12-22-23)21-11-14-7-9-24(10-8-14)13-17(25)15-5-3-2-4-6-15/h2-6,12,14,17,21,25H,7-11,13H2,1H3.
What are the key properties of 4-bromo-5-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methylamino]-2-methylpyridazin-3-one?
4-bromo-5-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methylamino]-2-methylpyridazin-3-one has a molecular weight of 421.34 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methylamino]-2-methylpyridazin-3-one is sourced from PubChem (CID 86942831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).