5-(aminomethyl)-3-(4-propoxyphenyl)-1H-pyridazin-6-one

C14H17N3O2 — CID 82446164

IUPAC5-(aminomethyl)-3-(4-propoxyphenyl)-1H-pyridazin-6-one
SMILESCCCOc1ccc(-c2cc(CN)c(=O)[nH]n2)cc1
InChIInChI=1S/C14H17N3O2/c1-2-7-19-12-5-3-10(4-6-12)13-8-11(9-15)14(18)17-16-13/h3-6,8H,2,7,9,15H2,1H3,(H,17,18)
InChIKeyALDAOBSHPFFMQR-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.68
Rot. Bonds5

About 5-(aminomethyl)-3-(4-propoxyphenyl)-1H-pyridazin-6-one

5-(aminomethyl)-3-(4-propoxyphenyl)-1H-pyridazin-6-one (PubChem CID 82446164) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 5-(aminomethyl)-3-(4-propoxyphenyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-(aminomethyl)-3-(4-propoxyphenyl)-1H-pyridazin-6-one
PubChem CID82446164
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name5-(aminomethyl)-3-(4-propoxyphenyl)-1H-pyridazin-6-one
SMILESCCCOc1ccc(-c2cc(CN)c(=O)[nH]n2)cc1
InChIInChI=1S/C14H17N3O2/c1-2-7-19-12-5-3-10(4-6-12)13-8-11(9-15)14(18)17-16-13/h3-6,8H,2,7,9,15H2,1H3,(H,17,18)
InChIKeyALDAOBSHPFFMQR-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-(4-propoxyphenyl)-1H-pyridazin-6-one?
The IUPAC name of 5-(aminomethyl)-3-(4-propoxyphenyl)-1H-pyridazin-6-one (CID 82446164) is 5-(aminomethyl)-3-(4-propoxyphenyl)-1H-pyridazin-6-one.
What is the SMILES notation for 5-(aminomethyl)-3-(4-propoxyphenyl)-1H-pyridazin-6-one?
The canonical SMILES for 5-(aminomethyl)-3-(4-propoxyphenyl)-1H-pyridazin-6-one is CCCOc1ccc(-c2cc(CN)c(=O)[nH]n2)cc1.
What is the InChIKey of 5-(aminomethyl)-3-(4-propoxyphenyl)-1H-pyridazin-6-one?
The InChIKey is ALDAOBSHPFFMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-2-7-19-12-5-3-10(4-6-12)13-8-11(9-15)14(18)17-16-13/h3-6,8H,2,7,9,15H2,1H3,(H,17,18).
What are the key properties of 5-(aminomethyl)-3-(4-propoxyphenyl)-1H-pyridazin-6-one?
5-(aminomethyl)-3-(4-propoxyphenyl)-1H-pyridazin-6-one has a molecular weight of 259.31 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-(4-propoxyphenyl)-1H-pyridazin-6-one is sourced from PubChem (CID 82446164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).