ethyl 4-acetyl-5-oxohexanoate;ethyl 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoate;methane;(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazine

C33H48N12O6 — CID 162094846

IUPACethyl 4-acetyl-5-oxohexanoate;ethyl 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoate;methane;(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazine
SMILESC.CCOC(=O)CCC(C(C)=O)C(C)=O.CCOC(=O)CCc1c(C)nn(-c2ccc3nnc(C)n3n2)c1C.Cc1nnc2ccc(NN)nn12
InChIInChI=1S/C16H20N6O2.C10H16O4.C6H8N6.CH4/c1-5-24-16(23)9-6-13-10(2)19-21(11(13)3)15-8-7-14-18-17-12(4)22(14)20-15;1-4-14-10(13)6-5-9(7(2)11)8(3)12;1-4-9-10-6-3-2-5(8-7)11-12(4)6;/h7-8H,5-6,9H2,1-4H3;9H,4-6H2,1-3H3;2-3H,7H2,1H3,(H,8,11);1H4
InChIKeyZECKNWGVIBORJT-UHFFFAOYSA-N
MW708.83 g/mol
LogP3.21
Rot. Bonds12

About ethyl 4-acetyl-5-oxohexanoate;ethyl 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoate;methane;(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazine

ethyl 4-acetyl-5-oxohexanoate;ethyl 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoate;methane;(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazine (PubChem CID 162094846) has the molecular formula C33H48N12O6 and a molecular weight of 708.83 g/mol. Its IUPAC name is ethyl 4-acetyl-5-oxohexanoate;ethyl 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoate;methane;(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazine.

Molecular Properties

Compound Nameethyl 4-acetyl-5-oxohexanoate;ethyl 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoate;methane;(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazine
PubChem CID162094846
Molecular FormulaC33H48N12O6
Molecular Weight708.83 g/mol
Exact Mass708.38
IUPAC Nameethyl 4-acetyl-5-oxohexanoate;ethyl 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoate;methane;(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazine
SMILESC.CCOC(=O)CCC(C(C)=O)C(C)=O.CCOC(=O)CCc1c(C)nn(-c2ccc3nnc(C)n3n2)c1C.Cc1nnc2ccc(NN)nn12
InChIInChI=1S/C16H20N6O2.C10H16O4.C6H8N6.CH4/c1-5-24-16(23)9-6-13-10(2)19-21(11(13)3)15-8-7-14-18-17-12(4)22(14)20-15;1-4-14-10(13)6-5-9(7(2)11)8(3)12;1-4-9-10-6-3-2-5(8-7)11-12(4)6;/h7-8H,5-6,9H2,1-4H3;9H,4-6H2,1-3H3;2-3H,7H2,1H3,(H,8,11);1H4
InChIKeyZECKNWGVIBORJT-UHFFFAOYSA-N
XLogP3.21
TPSA228.77 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.83
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(3,5-dimethyl-4-propylpyrazol-1-yl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 139524458
3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-(3,5-dimethylphenyl)propanamide
CID 53009115
3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 53093224
3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 53093197
3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[(2-ethylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 139512801
1-[(3R)-3-benzylpyrrolidin-1-yl]-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one
CID 134354897
3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 139510303
4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]benzoic acid
CID 139510481
3-[3,5-dimethyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 134354881
3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]propan-1-one
CID 134349001
1-(3-benzyl-3-methylpyrrolidin-1-yl)-3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propan-1-one
CID 139512843
3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[[4-(2H-tetrazol-5-yl)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 139510419

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-5-oxohexanoate;ethyl 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoate;methane;(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazine?
The IUPAC name of ethyl 4-acetyl-5-oxohexanoate;ethyl 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoate;methane;(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazine (CID 162094846) is ethyl 4-acetyl-5-oxohexanoate;ethyl 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoate;methane;(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazine.
What is the SMILES notation for ethyl 4-acetyl-5-oxohexanoate;ethyl 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoate;methane;(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazine?
The canonical SMILES for ethyl 4-acetyl-5-oxohexanoate;ethyl 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoate;methane;(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazine is C.CCOC(=O)CCC(C(C)=O)C(C)=O.CCOC(=O)CCc1c(C)nn(-c2ccc3nnc(C)n3n2)c1C.Cc1nnc2ccc(NN)nn12.
What is the InChIKey of ethyl 4-acetyl-5-oxohexanoate;ethyl 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoate;methane;(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazine?
The InChIKey is ZECKNWGVIBORJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2.C10H16O4.C6H8N6.CH4/c1-5-24-16(23)9-6-13-10(2)19-21(11(13)3)15-8-7-14-18-17-12(4)22(14)20-15;1-4-14-10(13)6-5-9(7(2)11)8(3)12;1-4-9-10-6-3-2-5(8-7)11-12(4)6;/h7-8H,5-6,9H2,1-4H3;9H,4-6H2,1-3H3;2-3H,7H2,1H3,(H,8,11);1H4.
What are the key properties of ethyl 4-acetyl-5-oxohexanoate;ethyl 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoate;methane;(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazine?
ethyl 4-acetyl-5-oxohexanoate;ethyl 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoate;methane;(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazine has a molecular weight of 708.83 g/mol, XLogP of 3.21, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-5-oxohexanoate;ethyl 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoate;methane;(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)hydrazine is sourced from PubChem (CID 162094846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).