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

C10H16ClN3O2 — CID 21285497

IUPAC4-chloro-5-(3-hydroxypropylamino)-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCCCO)c(Cl)c1=O
InChIInChI=1S/C10H16ClN3O2/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
InChIKeyQBAYGPJXUBGPHY-UHFFFAOYSA-N
MW245.71 g/mol
LogP1.27
Rot. Bonds5

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

4-chloro-5-(3-hydroxypropylamino)-2-propan-2-ylpyridazin-3-one (PubChem CID 21285497) has the molecular formula C10H16ClN3O2 and a molecular weight of 245.71 g/mol. Its IUPAC name is 4-chloro-5-(3-hydroxypropylamino)-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(3-hydroxypropylamino)-2-propan-2-ylpyridazin-3-one
PubChem CID21285497
Molecular FormulaC10H16ClN3O2
Molecular Weight245.71 g/mol
Exact Mass245.09
IUPAC Name4-chloro-5-(3-hydroxypropylamino)-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCCCO)c(Cl)c1=O
InChIInChI=1S/C10H16ClN3O2/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
InChIKeyQBAYGPJXUBGPHY-UHFFFAOYSA-N
XLogP1.27
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 51.27
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-chloro-5-(3-hydroxypropylamino)-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-chloro-5-(3-hydroxypropylamino)-2-propan-2-ylpyridazin-3-one (CID 21285497) is 4-chloro-5-(3-hydroxypropylamino)-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(3-hydroxypropylamino)-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-(3-hydroxypropylamino)-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(NCCCO)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-(3-hydroxypropylamino)-2-propan-2-ylpyridazin-3-one?
The InChIKey is QBAYGPJXUBGPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O2/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-chloro-5-(3-hydroxypropylamino)-2-propan-2-ylpyridazin-3-one?
4-chloro-5-(3-hydroxypropylamino)-2-propan-2-ylpyridazin-3-one has a molecular weight of 245.71 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(3-hydroxypropylamino)-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 21285497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).