3-pentyl-1H-pyridazin-4-one

C9H14N2O — CID 70434248

IUPAC3-pentyl-1H-pyridazin-4-one
SMILESCCCCCc1n[nH]ccc1=O
InChIInChI=1S/C9H14N2O/c1-2-3-4-5-8-9(12)6-7-10-11-8/h6-7H,2-5H2,1H3,(H,10,12)
InChIKeyBOVSIBVWEFGKFL-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.50
Rot. Bonds4

About 3-pentyl-1H-pyridazin-4-one

3-pentyl-1H-pyridazin-4-one (PubChem CID 70434248) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-pentyl-1H-pyridazin-4-one.

Molecular Properties

Compound Name3-pentyl-1H-pyridazin-4-one
PubChem CID70434248
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name3-pentyl-1H-pyridazin-4-one
SMILESCCCCCc1n[nH]ccc1=O
InChIInChI=1S/C9H14N2O/c1-2-3-4-5-8-9(12)6-7-10-11-8/h6-7H,2-5H2,1H3,(H,10,12)
InChIKeyBOVSIBVWEFGKFL-UHFFFAOYSA-N
XLogP1.50
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 141389615
2-dodecyl-3-ethylpyridine
CID 160514040
4-methyl-5-octyl-2H-triazole
CID 21337908
6-pentyl-2H-1,2,4-triazine-3,5-dione
CID 45071934
3-[6-[6-(4-oxo-1H-pyridin-3-yl)-4-pentyl-2-pyridinyl]-4-pentyl-2-pyridinyl]-1H-pyridin-4-one
CID 122397992
4-hexyl-5-hydroxy-1H-pyrimidin-6-one
CID 148952934
4,5-di(nonyl)-1H-imidazole;1H-pyridin-2-one
CID 160507940
3-nonyl-1H-pyridin-2-one
CID 91411158
2-decyl-3,4-diethylpyridine
CID 150975827
3-heptyl-1,4-dihydro-1,2,4-triazol-5-one
CID 137199810
4,5-dibutyl-2H-triazole
CID 54195681
4-heptyl-5-methyl-1H-imidazole
CID 89069470

Frequently Asked Questions

What is the IUPAC name of 3-pentyl-1H-pyridazin-4-one?
The IUPAC name of 3-pentyl-1H-pyridazin-4-one (CID 70434248) is 3-pentyl-1H-pyridazin-4-one.
What is the SMILES notation for 3-pentyl-1H-pyridazin-4-one?
The canonical SMILES for 3-pentyl-1H-pyridazin-4-one is CCCCCc1n[nH]ccc1=O.
What is the InChIKey of 3-pentyl-1H-pyridazin-4-one?
The InChIKey is BOVSIBVWEFGKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-2-3-4-5-8-9(12)6-7-10-11-8/h6-7H,2-5H2,1H3,(H,10,12).
What are the key properties of 3-pentyl-1H-pyridazin-4-one?
3-pentyl-1H-pyridazin-4-one has a molecular weight of 166.22 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-1H-pyridazin-4-one is sourced from PubChem (CID 70434248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).