4-chloro-2-methyl-5-[[(3S)-1-methylazepan-3-yl]methyl]pyridazin-3-one

C13H20ClN3O — CID 159719434

IUPAC4-chloro-2-methyl-5-[[(3S)-1-methylazepan-3-yl]methyl]pyridazin-3-one
SMILESCN1CCCC[C@@H](Cc2cnn(C)c(=O)c2Cl)C1
InChIInChI=1S/C13H20ClN3O/c1-16-6-4-3-5-10(9-16)7-11-8-15-17(2)13(18)12(11)14/h8,10H,3-7,9H2,1-2H3/t10-/m0/s1
InChIKeyWDBQQSQBDTYFNC-JTQLQIEISA-N
MW269.78 g/mol
LogP1.71
Rot. Bonds2

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

4-chloro-2-methyl-5-[[(3S)-1-methylazepan-3-yl]methyl]pyridazin-3-one (PubChem CID 159719434) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 4-chloro-2-methyl-5-[[(3S)-1-methylazepan-3-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-methyl-5-[[(3S)-1-methylazepan-3-yl]methyl]pyridazin-3-one
PubChem CID159719434
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name4-chloro-2-methyl-5-[[(3S)-1-methylazepan-3-yl]methyl]pyridazin-3-one
SMILESCN1CCCC[C@@H](Cc2cnn(C)c(=O)c2Cl)C1
InChIInChI=1S/C13H20ClN3O/c1-16-6-4-3-5-10(9-16)7-11-8-15-17(2)13(18)12(11)14/h8,10H,3-7,9H2,1-2H3/t10-/m0/s1
InChIKeyWDBQQSQBDTYFNC-JTQLQIEISA-N
XLogP1.71
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-5-[[(3S)-1-methylazepan-3-yl]methyl]pyridazin-3-one?
The IUPAC name of 4-chloro-2-methyl-5-[[(3S)-1-methylazepan-3-yl]methyl]pyridazin-3-one (CID 159719434) is 4-chloro-2-methyl-5-[[(3S)-1-methylazepan-3-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-methyl-5-[[(3S)-1-methylazepan-3-yl]methyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-methyl-5-[[(3S)-1-methylazepan-3-yl]methyl]pyridazin-3-one is CN1CCCC[C@@H](Cc2cnn(C)c(=O)c2Cl)C1.
What is the InChIKey of 4-chloro-2-methyl-5-[[(3S)-1-methylazepan-3-yl]methyl]pyridazin-3-one?
The InChIKey is WDBQQSQBDTYFNC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-16-6-4-3-5-10(9-16)7-11-8-15-17(2)13(18)12(11)14/h8,10H,3-7,9H2,1-2H3/t10-/m0/s1.
What are the key properties of 4-chloro-2-methyl-5-[[(3S)-1-methylazepan-3-yl]methyl]pyridazin-3-one?
4-chloro-2-methyl-5-[[(3S)-1-methylazepan-3-yl]methyl]pyridazin-3-one has a molecular weight of 269.78 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-5-[[(3S)-1-methylazepan-3-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 159719434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).