4-chloro-5-[1-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one

C15H18ClN3O3 — CID 71940017

IUPAC4-chloro-5-[1-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one
SMILESCOc1ccc(C(C)Nc2cnn(C)c(=O)c2Cl)cc1OC
InChIInChI=1S/C15H18ClN3O3/c1-9(10-5-6-12(21-3)13(7-10)22-4)18-11-8-17-19(2)15(20)14(11)16/h5-9,18H,1-4H3
InChIKeyUKLRQWSXYBQPDK-UHFFFAOYSA-N
MW323.78 g/mol
LogP2.62
Rot. Bonds5

About 4-chloro-5-[1-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one

4-chloro-5-[1-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one (PubChem CID 71940017) has the molecular formula C15H18ClN3O3 and a molecular weight of 323.78 g/mol. Its IUPAC name is 4-chloro-5-[1-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[1-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one
PubChem CID71940017
Molecular FormulaC15H18ClN3O3
Molecular Weight323.78 g/mol
Exact Mass323.10
IUPAC Name4-chloro-5-[1-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one
SMILESCOc1ccc(C(C)Nc2cnn(C)c(=O)c2Cl)cc1OC
InChIInChI=1S/C15H18ClN3O3/c1-9(10-5-6-12(21-3)13(7-10)22-4)18-11-8-17-19(2)15(20)14(11)16/h5-9,18H,1-4H3
InChIKeyUKLRQWSXYBQPDK-UHFFFAOYSA-N
XLogP2.62
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[1-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[1-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one (CID 71940017) is 4-chloro-5-[1-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[1-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[1-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one is COc1ccc(C(C)Nc2cnn(C)c(=O)c2Cl)cc1OC.
What is the InChIKey of 4-chloro-5-[1-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one?
The InChIKey is UKLRQWSXYBQPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O3/c1-9(10-5-6-12(21-3)13(7-10)22-4)18-11-8-17-19(2)15(20)14(11)16/h5-9,18H,1-4H3.
What are the key properties of 4-chloro-5-[1-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one?
4-chloro-5-[1-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one has a molecular weight of 323.78 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[1-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one is sourced from PubChem (CID 71940017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).