4-chloro-2-methyl-5-[(1-methylazocan-3-yl)amino]pyridazin-3-one

C13H21ClN4O — CID 121472627

IUPAC4-chloro-2-methyl-5-[(1-methylazocan-3-yl)amino]pyridazin-3-one
SMILESCN1CCCCCC(Nc2cnn(C)c(=O)c2Cl)C1
InChIInChI=1S/C13H21ClN4O/c1-17-7-5-3-4-6-10(9-17)16-11-8-15-18(2)13(19)12(11)14/h8,10,16H,3-7,9H2,1-2H3
InChIKeyHNKMXLLKEWOTOG-UHFFFAOYSA-N
MW284.79 g/mol
LogP1.72
Rot. Bonds2

About 4-chloro-2-methyl-5-[(1-methylazocan-3-yl)amino]pyridazin-3-one

4-chloro-2-methyl-5-[(1-methylazocan-3-yl)amino]pyridazin-3-one (PubChem CID 121472627) has the molecular formula C13H21ClN4O and a molecular weight of 284.79 g/mol. Its IUPAC name is 4-chloro-2-methyl-5-[(1-methylazocan-3-yl)amino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-methyl-5-[(1-methylazocan-3-yl)amino]pyridazin-3-one
PubChem CID121472627
Molecular FormulaC13H21ClN4O
Molecular Weight284.79 g/mol
Exact Mass284.14
IUPAC Name4-chloro-2-methyl-5-[(1-methylazocan-3-yl)amino]pyridazin-3-one
SMILESCN1CCCCCC(Nc2cnn(C)c(=O)c2Cl)C1
InChIInChI=1S/C13H21ClN4O/c1-17-7-5-3-4-6-10(9-17)16-11-8-15-18(2)13(19)12(11)14/h8,10,16H,3-7,9H2,1-2H3
InChIKeyHNKMXLLKEWOTOG-UHFFFAOYSA-N
XLogP1.72
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-5-[(1-methylazocan-3-yl)amino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-methyl-5-[(1-methylazocan-3-yl)amino]pyridazin-3-one (CID 121472627) is 4-chloro-2-methyl-5-[(1-methylazocan-3-yl)amino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-methyl-5-[(1-methylazocan-3-yl)amino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-methyl-5-[(1-methylazocan-3-yl)amino]pyridazin-3-one is CN1CCCCCC(Nc2cnn(C)c(=O)c2Cl)C1.
What is the InChIKey of 4-chloro-2-methyl-5-[(1-methylazocan-3-yl)amino]pyridazin-3-one?
The InChIKey is HNKMXLLKEWOTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O/c1-17-7-5-3-4-6-10(9-17)16-11-8-15-18(2)13(19)12(11)14/h8,10,16H,3-7,9H2,1-2H3.
What are the key properties of 4-chloro-2-methyl-5-[(1-methylazocan-3-yl)amino]pyridazin-3-one?
4-chloro-2-methyl-5-[(1-methylazocan-3-yl)amino]pyridazin-3-one has a molecular weight of 284.79 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-5-[(1-methylazocan-3-yl)amino]pyridazin-3-one is sourced from PubChem (CID 121472627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).