5-(1-aminoethyl)-3-(3-chloro-4-methoxyphenyl)-1H-pyridazin-6-one

C13H14ClN3O2 — CID 82446359

IUPAC5-(1-aminoethyl)-3-(3-chloro-4-methoxyphenyl)-1H-pyridazin-6-one
SMILESCOc1ccc(-c2cc(C(C)N)c(=O)[nH]n2)cc1Cl
InChIInChI=1S/C13H14ClN3O2/c1-7(15)9-6-11(16-17-13(9)18)8-3-4-12(19-2)10(14)5-8/h3-7H,15H2,1-2H3,(H,17,18)
InChIKeyQHJBSCOKCPAWCL-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.12
Rot. Bonds3

About 5-(1-aminoethyl)-3-(3-chloro-4-methoxyphenyl)-1H-pyridazin-6-one

5-(1-aminoethyl)-3-(3-chloro-4-methoxyphenyl)-1H-pyridazin-6-one (PubChem CID 82446359) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 5-(1-aminoethyl)-3-(3-chloro-4-methoxyphenyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-(1-aminoethyl)-3-(3-chloro-4-methoxyphenyl)-1H-pyridazin-6-one
PubChem CID82446359
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name5-(1-aminoethyl)-3-(3-chloro-4-methoxyphenyl)-1H-pyridazin-6-one
SMILESCOc1ccc(-c2cc(C(C)N)c(=O)[nH]n2)cc1Cl
InChIInChI=1S/C13H14ClN3O2/c1-7(15)9-6-11(16-17-13(9)18)8-3-4-12(19-2)10(14)5-8/h3-7H,15H2,1-2H3,(H,17,18)
InChIKeyQHJBSCOKCPAWCL-UHFFFAOYSA-N
XLogP2.12
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-aminoethyl)-3-(3-chloro-4-methoxyphenyl)-1H-pyridazin-6-one?
The IUPAC name of 5-(1-aminoethyl)-3-(3-chloro-4-methoxyphenyl)-1H-pyridazin-6-one (CID 82446359) is 5-(1-aminoethyl)-3-(3-chloro-4-methoxyphenyl)-1H-pyridazin-6-one.
What is the SMILES notation for 5-(1-aminoethyl)-3-(3-chloro-4-methoxyphenyl)-1H-pyridazin-6-one?
The canonical SMILES for 5-(1-aminoethyl)-3-(3-chloro-4-methoxyphenyl)-1H-pyridazin-6-one is COc1ccc(-c2cc(C(C)N)c(=O)[nH]n2)cc1Cl.
What is the InChIKey of 5-(1-aminoethyl)-3-(3-chloro-4-methoxyphenyl)-1H-pyridazin-6-one?
The InChIKey is QHJBSCOKCPAWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-7(15)9-6-11(16-17-13(9)18)8-3-4-12(19-2)10(14)5-8/h3-7H,15H2,1-2H3,(H,17,18).
What are the key properties of 5-(1-aminoethyl)-3-(3-chloro-4-methoxyphenyl)-1H-pyridazin-6-one?
5-(1-aminoethyl)-3-(3-chloro-4-methoxyphenyl)-1H-pyridazin-6-one has a molecular weight of 279.73 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminoethyl)-3-(3-chloro-4-methoxyphenyl)-1H-pyridazin-6-one is sourced from PubChem (CID 82446359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).