5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridazin-3-one

C22H23ClN4O3 — CID 71730534

IUPAC5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridazin-3-one
SMILESCCNCc1ccc(C(=O)Cn2ncc(OCc3ccc(Cl)cn3)cc2=O)c(C)c1
InChIInChI=1S/C22H23ClN4O3/c1-3-24-10-16-4-7-20(15(2)8-16)21(28)13-27-22(29)9-19(12-26-27)30-14-18-6-5-17(23)11-25-18/h4-9,11-12,24H,3,10,13-14H2,1-2H3
InChIKeyJJDQHMFTVRJIPN-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.17
Rot. Bonds9

About 5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridazin-3-one

5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridazin-3-one (PubChem CID 71730534) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is 5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridazin-3-one.

Molecular Properties

Compound Name5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridazin-3-one
PubChem CID71730534
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Name5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridazin-3-one
SMILESCCNCc1ccc(C(=O)Cn2ncc(OCc3ccc(Cl)cn3)cc2=O)c(C)c1
InChIInChI=1S/C22H23ClN4O3/c1-3-24-10-16-4-7-20(15(2)8-16)21(28)13-27-22(29)9-19(12-26-27)30-14-18-6-5-17(23)11-25-18/h4-9,11-12,24H,3,10,13-14H2,1-2H3
InChIKeyJJDQHMFTVRJIPN-UHFFFAOYSA-N
XLogP3.17
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridazin-3-one?
The IUPAC name of 5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridazin-3-one (CID 71730534) is 5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridazin-3-one.
What is the SMILES notation for 5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridazin-3-one?
The canonical SMILES for 5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridazin-3-one is CCNCc1ccc(C(=O)Cn2ncc(OCc3ccc(Cl)cn3)cc2=O)c(C)c1.
What is the InChIKey of 5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridazin-3-one?
The InChIKey is JJDQHMFTVRJIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-3-24-10-16-4-7-20(15(2)8-16)21(28)13-27-22(29)9-19(12-26-27)30-14-18-6-5-17(23)11-25-18/h4-9,11-12,24H,3,10,13-14H2,1-2H3.
What are the key properties of 5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridazin-3-one?
5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridazin-3-one has a molecular weight of 426.90 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridazin-3-one is sourced from PubChem (CID 71730534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).