2-methoxyethyl 2-[3-[1-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]ethyl]phenyl]acetate

C42H48N8O8 — CID 159895341

IUPAC2-methoxyethyl 2-[3-[1-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]ethyl]phenyl]acetate
SMILESCOCCOC(=O)Cc1cccc(C(C)c2nn(-c3cnn(C)c3)ccc2=O)c1.COCCOC(=O)Cc1cccc(C(C)c2nn(-c3cnn(C)c3)ccc2=O)c1
InChIInChI=1S/2C21H24N4O4/c2*1-15(17-6-4-5-16(11-17)12-20(27)29-10-9-28-3)21-19(26)7-8-25(23-21)18-13-22-24(2)14-18/h2*4-8,11,13-15H,9-10,12H2,1-3H3
InChIKeyNVGRGZHKKSVALL-UHFFFAOYSA-N
MW792.89 g/mol
LogP3.70
Rot. Bonds16

About 2-methoxyethyl 2-[3-[1-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]ethyl]phenyl]acetate

2-methoxyethyl 2-[3-[1-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]ethyl]phenyl]acetate (PubChem CID 159895341) has the molecular formula C42H48N8O8 and a molecular weight of 792.89 g/mol. Its IUPAC name is 2-methoxyethyl 2-[3-[1-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]ethyl]phenyl]acetate.

Molecular Properties

Compound Name2-methoxyethyl 2-[3-[1-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]ethyl]phenyl]acetate
PubChem CID159895341
Molecular FormulaC42H48N8O8
Molecular Weight792.89 g/mol
Exact Mass792.36
IUPAC Name2-methoxyethyl 2-[3-[1-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]ethyl]phenyl]acetate
SMILESCOCCOC(=O)Cc1cccc(C(C)c2nn(-c3cnn(C)c3)ccc2=O)c1.COCCOC(=O)Cc1cccc(C(C)c2nn(-c3cnn(C)c3)ccc2=O)c1
InChIInChI=1S/2C21H24N4O4/c2*1-15(17-6-4-5-16(11-17)12-20(27)29-10-9-28-3)21-19(26)7-8-25(23-21)18-13-22-24(2)14-18/h2*4-8,11,13-15H,9-10,12H2,1-3H3
InChIKeyNVGRGZHKKSVALL-UHFFFAOYSA-N
XLogP3.70
TPSA176.48 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.89
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate
CID 162142791
3-[1-[3-(5-hydroxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 161441185
3-[(1R)-1-[3-(5-ethoxypyrimidin-2-yl)phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 74766527
3-[(1R)-1-[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 70871960
3-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 70905748
3-[(1S)-1-[3-[5-[(2S)-3-hydroxy-3-methylbutan-2-yl]oxypyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 70871710
3-[(1S)-1-[3-[5-[(2R)-3-hydroxy-3-methylbutan-2-yl]oxypyrimidin-2-yl]phenyl]ethyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 70871404
2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetamide
CID 53307260
1-(1-methylpyrazol-4-yl)-3-[1-[3-[5-(oxetan-3-yloxy)pyrimidin-2-yl]phenyl]ethyl]pyridazin-4-one
CID 70905751
1-(1-methylpyrazol-4-yl)-3-[1-[3-[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]phenyl]ethyl]pyridazin-4-one
CID 70905832
3-[[3-[5-[2-methoxyethyl(methyl)amino]pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 67340286
N-methyl-2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidine-5-carboxamide
CID 67325997

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[3-[1-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]ethyl]phenyl]acetate?
The IUPAC name of 2-methoxyethyl 2-[3-[1-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]ethyl]phenyl]acetate (CID 159895341) is 2-methoxyethyl 2-[3-[1-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]ethyl]phenyl]acetate.
What is the SMILES notation for 2-methoxyethyl 2-[3-[1-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]ethyl]phenyl]acetate?
The canonical SMILES for 2-methoxyethyl 2-[3-[1-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]ethyl]phenyl]acetate is COCCOC(=O)Cc1cccc(C(C)c2nn(-c3cnn(C)c3)ccc2=O)c1.COCCOC(=O)Cc1cccc(C(C)c2nn(-c3cnn(C)c3)ccc2=O)c1.
What is the InChIKey of 2-methoxyethyl 2-[3-[1-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]ethyl]phenyl]acetate?
The InChIKey is NVGRGZHKKSVALL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H24N4O4/c2*1-15(17-6-4-5-16(11-17)12-20(27)29-10-9-28-3)21-19(26)7-8-25(23-21)18-13-22-24(2)14-18/h2*4-8,11,13-15H,9-10,12H2,1-3H3.
What are the key properties of 2-methoxyethyl 2-[3-[1-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]ethyl]phenyl]acetate?
2-methoxyethyl 2-[3-[1-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]ethyl]phenyl]acetate has a molecular weight of 792.89 g/mol, XLogP of 3.70, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[3-[1-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]ethyl]phenyl]acetate is sourced from PubChem (CID 159895341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).