2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridazin-3-one

C20H23ClN6O2 — CID 157046434

IUPAC2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridazin-3-one
SMILESCc1nnn(-c2ccc(Cl)cc2)c1Cn1ncc(N2C[C@@H](C)O[C@@H](C)C2)cc1=O
InChIInChI=1S/C20H23ClN6O2/c1-13-10-25(11-14(2)29-13)18-8-20(28)26(22-9-18)12-19-15(3)23-24-27(19)17-6-4-16(21)5-7-17/h4-9,13-14H,10-12H2,1-3H3/t13-,14+
InChIKeyMJHBBSUOCSKXJP-OKILXGFUSA-N
MW414.90 g/mol
LogP2.45
Rot. Bonds4

About 2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridazin-3-one

2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridazin-3-one (PubChem CID 157046434) has the molecular formula C20H23ClN6O2 and a molecular weight of 414.90 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridazin-3-one
PubChem CID157046434
Molecular FormulaC20H23ClN6O2
Molecular Weight414.90 g/mol
Exact Mass414.16
IUPAC Name2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridazin-3-one
SMILESCc1nnn(-c2ccc(Cl)cc2)c1Cn1ncc(N2C[C@@H](C)O[C@@H](C)C2)cc1=O
InChIInChI=1S/C20H23ClN6O2/c1-13-10-25(11-14(2)29-13)18-8-20(28)26(22-9-18)12-19-15(3)23-24-27(19)17-6-4-16(21)5-7-17/h4-9,13-14H,10-12H2,1-3H3/t13-,14+
InChIKeyMJHBBSUOCSKXJP-OKILXGFUSA-N
XLogP2.45
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridazin-3-one with MolForge

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Related Compounds

2-[[3-(5-chloro-2-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]methyl]-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridazin-3-one
CID 146272764
2-[[3-(4-chloro-2-fluorophenyl)-5-methyltriazol-4-yl]methyl]-5-[4-(2-ethylimidazol-1-yl)piperidin-1-yl]pyridazin-3-one
CID 157046570
2-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-(3-methylpiperidin-1-yl)pyridazin-3-one
CID 114395614
2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-N,N-dimethyl-3H-pyridazin-5-amine
CID 166848645
(2R,6R)-4-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 866543
2-[(5-bromothiophen-2-yl)methyl]-5-(3-methylpiperidin-1-yl)pyridazin-3-one
CID 114396985
2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-(2-methylmorpholin-4-yl)pyridazin-3-one
CID 146272718
2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 72930044
(2S)-2,6-dimethyl-4-(4-methylphenyl)morpholine
CID 166696094
5-(2-methylmorpholin-4-yl)-2-[[3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methyl]pyridazin-3-one
CID 146272619
2-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methyl]-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyridazin-3-one
CID 146272909
1-(1-benzyl-6-oxopyridazin-4-yl)-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
CID 53204040

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridazin-3-one?
The IUPAC name of 2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridazin-3-one (CID 157046434) is 2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridazin-3-one.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridazin-3-one?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridazin-3-one is Cc1nnn(-c2ccc(Cl)cc2)c1Cn1ncc(N2C[C@@H](C)O[C@@H](C)C2)cc1=O.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridazin-3-one?
The InChIKey is MJHBBSUOCSKXJP-OKILXGFUSA-N. The full InChI is InChI=1S/C20H23ClN6O2/c1-13-10-25(11-14(2)29-13)18-8-20(28)26(22-9-18)12-19-15(3)23-24-27(19)17-6-4-16(21)5-7-17/h4-9,13-14H,10-12H2,1-3H3/t13-,14+.
What are the key properties of 2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridazin-3-one?
2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridazin-3-one has a molecular weight of 414.90 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-5-methyltriazol-4-yl]methyl]-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridazin-3-one is sourced from PubChem (CID 157046434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).