4-bromo-5-(3-hydroxypropylamino)-2-propan-2-ylpyridazin-3-one

C10H16BrN3O2 — CID 21285496

IUPAC4-bromo-5-(3-hydroxypropylamino)-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCCCO)c(Br)c1=O
InChIInChI=1S/C10H16BrN3O2/c1-7(2)14-10(16)9(11)8(6-13-14)12-4-3-5-15/h6-7,12,15H,3-5H2,1-2H3
InChIKeyUYBCUTMSLBKLPZ-UHFFFAOYSA-N
MW290.16 g/mol
LogP1.38
Rot. Bonds5

About 4-bromo-5-(3-hydroxypropylamino)-2-propan-2-ylpyridazin-3-one

4-bromo-5-(3-hydroxypropylamino)-2-propan-2-ylpyridazin-3-one (PubChem CID 21285496) has the molecular formula C10H16BrN3O2 and a molecular weight of 290.16 g/mol. Its IUPAC name is 4-bromo-5-(3-hydroxypropylamino)-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(3-hydroxypropylamino)-2-propan-2-ylpyridazin-3-one
PubChem CID21285496
Molecular FormulaC10H16BrN3O2
Molecular Weight290.16 g/mol
Exact Mass289.04
IUPAC Name4-bromo-5-(3-hydroxypropylamino)-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCCCO)c(Br)c1=O
InChIInChI=1S/C10H16BrN3O2/c1-7(2)14-10(16)9(11)8(6-13-14)12-4-3-5-15/h6-7,12,15H,3-5H2,1-2H3
InChIKeyUYBCUTMSLBKLPZ-UHFFFAOYSA-N
XLogP1.38
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(3-hydroxypropylamino)-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(3-hydroxypropylamino)-2-propan-2-ylpyridazin-3-one (CID 21285496) is 4-bromo-5-(3-hydroxypropylamino)-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(3-hydroxypropylamino)-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(3-hydroxypropylamino)-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(NCCCO)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(3-hydroxypropylamino)-2-propan-2-ylpyridazin-3-one?
The InChIKey is UYBCUTMSLBKLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O2/c1-7(2)14-10(16)9(11)8(6-13-14)12-4-3-5-15/h6-7,12,15H,3-5H2,1-2H3.
What are the key properties of 4-bromo-5-(3-hydroxypropylamino)-2-propan-2-ylpyridazin-3-one?
4-bromo-5-(3-hydroxypropylamino)-2-propan-2-ylpyridazin-3-one has a molecular weight of 290.16 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(3-hydroxypropylamino)-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 21285496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).