6-amino-2-methylpyridazin-3-one;6-[2-[6-[(3-chlorophenyl)methyl]pyridazin-3-yl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methyl 6-[(3-chlorophenyl)methyl]pyridazine-3-carboxylate

C36H35Cl2N9O5 — CID 167664989

IUPAC6-amino-2-methylpyridazin-3-one;6-[2-[6-[(3-chlorophenyl)methyl]pyridazin-3-yl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methyl 6-[(3-chlorophenyl)methyl]pyridazine-3-carboxylate
SMILESCN1N=C(CC(=O)c2ccc(Cc3cccc(Cl)c3)nn2)CCC1=O.COC(=O)c1ccc(Cc2cccc(Cl)c2)nn1.Cn1nc(N)ccc1=O
InChIInChI=1S/C18H17ClN4O2.C13H11ClN2O2.C5H7N3O/c1-23-18(25)8-6-15(22-23)11-17(24)16-7-5-14(20-21-16)10-12-3-2-4-13(19)9-12;1-18-13(17)12-6-5-11(15-16-12)8-9-3-2-4-10(14)7-9;1-8-5(9)3-2-4(6)7-8/h2-5,7,9H,6,8,10-11H2,1H3;2-7H,8H2,1H3;2-3H,1H3,(H2,6,7)
InChIKeySMRIZURQTYUKEL-UHFFFAOYSA-N
MW744.64 g/mol
LogP4.77
Rot. Bonds8

About 6-amino-2-methylpyridazin-3-one;6-[2-[6-[(3-chlorophenyl)methyl]pyridazin-3-yl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methyl 6-[(3-chlorophenyl)methyl]pyridazine-3-carboxylate

6-amino-2-methylpyridazin-3-one;6-[2-[6-[(3-chlorophenyl)methyl]pyridazin-3-yl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methyl 6-[(3-chlorophenyl)methyl]pyridazine-3-carboxylate (PubChem CID 167664989) has the molecular formula C36H35Cl2N9O5 and a molecular weight of 744.64 g/mol. Its IUPAC name is 6-amino-2-methylpyridazin-3-one;6-[2-[6-[(3-chlorophenyl)methyl]pyridazin-3-yl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methyl 6-[(3-chlorophenyl)methyl]pyridazine-3-carboxylate.

Molecular Properties

Compound Name6-amino-2-methylpyridazin-3-one;6-[2-[6-[(3-chlorophenyl)methyl]pyridazin-3-yl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methyl 6-[(3-chlorophenyl)methyl]pyridazine-3-carboxylate
PubChem CID167664989
Molecular FormulaC36H35Cl2N9O5
Molecular Weight744.64 g/mol
Exact Mass743.21
IUPAC Name6-amino-2-methylpyridazin-3-one;6-[2-[6-[(3-chlorophenyl)methyl]pyridazin-3-yl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methyl 6-[(3-chlorophenyl)methyl]pyridazine-3-carboxylate
SMILESCN1N=C(CC(=O)c2ccc(Cc3cccc(Cl)c3)nn2)CCC1=O.COC(=O)c1ccc(Cc2cccc(Cl)c2)nn1.Cn1nc(N)ccc1=O
InChIInChI=1S/C18H17ClN4O2.C13H11ClN2O2.C5H7N3O/c1-23-18(25)8-6-15(22-23)11-17(24)16-7-5-14(20-21-16)10-12-3-2-4-13(19)9-12;1-18-13(17)12-6-5-11(15-16-12)8-9-3-2-4-10(14)7-9;1-8-5(9)3-2-4(6)7-8/h2-5,7,9H,6,8,10-11H2,1H3;2-7H,8H2,1H3;2-3H,1H3,(H2,6,7)
InChIKeySMRIZURQTYUKEL-UHFFFAOYSA-N
XLogP4.77
TPSA188.51 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.64
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 6-amino-2-methylpyridazin-3-one;6-[2-[6-[(3-chlorophenyl)methyl]pyridazin-3-yl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methyl 6-[(3-chlorophenyl)methyl]pyridazine-3-carboxylate with MolForge

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Related Compounds

2-[6-[(3-chlorophenyl)methyl]pyridazin-3-yl]-1-ethyl-6-oxopyridine-3-carboxamide
CID 175689016
6-amino-2-[(3-chlorophenyl)methyl]pyridazin-3-one
CID 116788203
N-[6-[(3-chlorophenoxy)methyl]pyridazin-3-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 139521417
(5-amino-2-pyridinyl)methanol;5-[(3-chlorophenyl)methyl]-N-[6-(hydroxymethyl)-3-pyridinyl]pyridine-2-carboxamide;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate
CID 167694406
methyl 4-[(3-chlorophenyl)methyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 18871108
[3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)oxymethyl]phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 55449781
methyl 4-amino-2-[(3-chlorophenyl)methyl]-6-methylpyrimidine-5-carboxylate
CID 116647586
2-(3-chlorophenyl)-1-(6-methyl-2-pyridinyl)ethanone
CID 55221466
[3-[(3-chlorophenyl)methyl]-1-methylpyrazol-5-yl]methanamine
CID 115092957
4-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-2-methylpyridazin-3-one
CID 167643635
methyl 2-amino-5-[2-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxylate
CID 131722526
methyl 3-[[2-(3-chlorophenyl)acetyl]amino]benzoate
CID 62505130

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-methylpyridazin-3-one;6-[2-[6-[(3-chlorophenyl)methyl]pyridazin-3-yl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methyl 6-[(3-chlorophenyl)methyl]pyridazine-3-carboxylate?
The IUPAC name of 6-amino-2-methylpyridazin-3-one;6-[2-[6-[(3-chlorophenyl)methyl]pyridazin-3-yl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methyl 6-[(3-chlorophenyl)methyl]pyridazine-3-carboxylate (CID 167664989) is 6-amino-2-methylpyridazin-3-one;6-[2-[6-[(3-chlorophenyl)methyl]pyridazin-3-yl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methyl 6-[(3-chlorophenyl)methyl]pyridazine-3-carboxylate.
What is the SMILES notation for 6-amino-2-methylpyridazin-3-one;6-[2-[6-[(3-chlorophenyl)methyl]pyridazin-3-yl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methyl 6-[(3-chlorophenyl)methyl]pyridazine-3-carboxylate?
The canonical SMILES for 6-amino-2-methylpyridazin-3-one;6-[2-[6-[(3-chlorophenyl)methyl]pyridazin-3-yl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methyl 6-[(3-chlorophenyl)methyl]pyridazine-3-carboxylate is CN1N=C(CC(=O)c2ccc(Cc3cccc(Cl)c3)nn2)CCC1=O.COC(=O)c1ccc(Cc2cccc(Cl)c2)nn1.Cn1nc(N)ccc1=O.
What is the InChIKey of 6-amino-2-methylpyridazin-3-one;6-[2-[6-[(3-chlorophenyl)methyl]pyridazin-3-yl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methyl 6-[(3-chlorophenyl)methyl]pyridazine-3-carboxylate?
The InChIKey is SMRIZURQTYUKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2.C13H11ClN2O2.C5H7N3O/c1-23-18(25)8-6-15(22-23)11-17(24)16-7-5-14(20-21-16)10-12-3-2-4-13(19)9-12;1-18-13(17)12-6-5-11(15-16-12)8-9-3-2-4-10(14)7-9;1-8-5(9)3-2-4(6)7-8/h2-5,7,9H,6,8,10-11H2,1H3;2-7H,8H2,1H3;2-3H,1H3,(H2,6,7).
What are the key properties of 6-amino-2-methylpyridazin-3-one;6-[2-[6-[(3-chlorophenyl)methyl]pyridazin-3-yl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methyl 6-[(3-chlorophenyl)methyl]pyridazine-3-carboxylate?
6-amino-2-methylpyridazin-3-one;6-[2-[6-[(3-chlorophenyl)methyl]pyridazin-3-yl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methyl 6-[(3-chlorophenyl)methyl]pyridazine-3-carboxylate has a molecular weight of 744.64 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-methylpyridazin-3-one;6-[2-[6-[(3-chlorophenyl)methyl]pyridazin-3-yl]-2-oxoethyl]-2-methyl-4,5-dihydropyridazin-3-one;methyl 6-[(3-chlorophenyl)methyl]pyridazine-3-carboxylate is sourced from PubChem (CID 167664989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).