5-amino-3-(4-butoxyphenyl)-1H-pyridazin-6-one

C14H17N3O2 — CID 82467525

IUPAC5-amino-3-(4-butoxyphenyl)-1H-pyridazin-6-one
SMILESCCCCOc1ccc(-c2cc(N)c(=O)[nH]n2)cc1
InChIInChI=1S/C14H17N3O2/c1-2-3-8-19-11-6-4-10(5-7-11)13-9-12(15)14(18)17-16-13/h4-7,9H,2-3,8H2,1H3,(H2,15,16)(H,17,18)
InChIKeyPYKNXEOLLCMCGE-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.20
Rot. Bonds5

About 5-amino-3-(4-butoxyphenyl)-1H-pyridazin-6-one

5-amino-3-(4-butoxyphenyl)-1H-pyridazin-6-one (PubChem CID 82467525) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 5-amino-3-(4-butoxyphenyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-amino-3-(4-butoxyphenyl)-1H-pyridazin-6-one
PubChem CID82467525
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name5-amino-3-(4-butoxyphenyl)-1H-pyridazin-6-one
SMILESCCCCOc1ccc(-c2cc(N)c(=O)[nH]n2)cc1
InChIInChI=1S/C14H17N3O2/c1-2-3-8-19-11-6-4-10(5-7-11)13-9-12(15)14(18)17-16-13/h4-7,9H,2-3,8H2,1H3,(H2,15,16)(H,17,18)
InChIKeyPYKNXEOLLCMCGE-UHFFFAOYSA-N
XLogP2.20
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(aminomethyl)-3-(4-propoxyphenyl)-1H-pyridazin-6-one
CID 82446164
5-(4-butoxyphenyl)-3-[3-[5-(4-butoxyphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole
CID 118529574
2-(4-butoxyphenyl)quinolin-4-amine
CID 95493431
N-methyl-1-[3-(4-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine
CID 54847474
3-(4-octoxyphenyl)-5-[5-[3-(4-octoxyphenyl)-1H-pyrazol-5-yl]thiophen-2-yl]-1H-pyrazole
CID 132560374
5-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-1H-pyridazin-6-one
CID 59651971
[3-(4-butoxyphenyl)-1,2-oxazol-5-yl]methyl carbamate
CID 46892869
3-(4-propoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 142669971
5-[(4-butoxyphenyl)methyl]-3-methyl-1H-pyridazin-6-one
CID 53417824
4-[3-[4-(2-ethoxyethoxy)phenyl]-1H-pyrazol-5-yl]aniline
CID 54853247
4-(4-butoxyphenyl)-1,3-oxazol-2-amine
CID 95448867
5-methyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1H-pyridazin-6-one
CID 56663350

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-butoxyphenyl)-1H-pyridazin-6-one?
The IUPAC name of 5-amino-3-(4-butoxyphenyl)-1H-pyridazin-6-one (CID 82467525) is 5-amino-3-(4-butoxyphenyl)-1H-pyridazin-6-one.
What is the SMILES notation for 5-amino-3-(4-butoxyphenyl)-1H-pyridazin-6-one?
The canonical SMILES for 5-amino-3-(4-butoxyphenyl)-1H-pyridazin-6-one is CCCCOc1ccc(-c2cc(N)c(=O)[nH]n2)cc1.
What is the InChIKey of 5-amino-3-(4-butoxyphenyl)-1H-pyridazin-6-one?
The InChIKey is PYKNXEOLLCMCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-2-3-8-19-11-6-4-10(5-7-11)13-9-12(15)14(18)17-16-13/h4-7,9H,2-3,8H2,1H3,(H2,15,16)(H,17,18).
What are the key properties of 5-amino-3-(4-butoxyphenyl)-1H-pyridazin-6-one?
5-amino-3-(4-butoxyphenyl)-1H-pyridazin-6-one has a molecular weight of 259.31 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-butoxyphenyl)-1H-pyridazin-6-one is sourced from PubChem (CID 82467525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).