methyl 4-[1-[3-(dimethylamino)propyl]-6-oxopyridazin-3-yl]benzoate

C17H21N3O3 — CID 70027153

IUPACmethyl 4-[1-[3-(dimethylamino)propyl]-6-oxopyridazin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(=O)n(CCCN(C)C)n2)cc1
InChIInChI=1S/C17H21N3O3/c1-19(2)11-4-12-20-16(21)10-9-15(18-20)13-5-7-14(8-6-13)17(22)23-3/h5-10H,4,11-12H2,1-3H3
InChIKeyQEARKZCCEJWKQG-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.65
Rot. Bonds6

About methyl 4-[1-[3-(dimethylamino)propyl]-6-oxopyridazin-3-yl]benzoate

methyl 4-[1-[3-(dimethylamino)propyl]-6-oxopyridazin-3-yl]benzoate (PubChem CID 70027153) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl 4-[1-[3-(dimethylamino)propyl]-6-oxopyridazin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[3-(dimethylamino)propyl]-6-oxopyridazin-3-yl]benzoate
PubChem CID70027153
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Namemethyl 4-[1-[3-(dimethylamino)propyl]-6-oxopyridazin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(=O)n(CCCN(C)C)n2)cc1
InChIInChI=1S/C17H21N3O3/c1-19(2)11-4-12-20-16(21)10-9-15(18-20)13-5-7-14(8-6-13)17(22)23-3/h5-10H,4,11-12H2,1-3H3
InChIKeyQEARKZCCEJWKQG-UHFFFAOYSA-N
XLogP1.65
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 4-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzoate
CID 943623
[2-Oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-tert-butylbenzoate
CID 4964229
methyl 4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoate
CID 52937633
[2-Oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2,4-dimethylbenzoate
CID 7373350
methyl 4-{[3-(3,4-dimethylphenyl)-6-oxopyridazin-1(6H)-yl]methyl}benzoate
CID 16014928
[2-Oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-methylbenzoate
CID 7980173
methyl 4-[(E)-(2,6-dimethylpiperidin-1-yl)iminomethyl]benzoate
CID 9671436
methyl 4-{[3-(4-methylphenyl)-6-oxopyridazin-1(6H)-yl]methyl}benzoate
CID 16014461
4-[(2-Allylcarbamoyl-acetyl)-hydrazonomethyl]-benzoic acid methyl ester
CID 9591788
methyl 4-[(6-oxo-3-phenylpyridazin-1(6H)-yl)methyl]benzoate
CID 23608909
methyl 4-{[3-(2,5-dimethylphenyl)-6-oxopyridazin-1(6H)-yl]methyl}benzoate
CID 23608910
ethyl 4-[2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-oxo-4H-pyrazol-1-yl]ethyl]benzoate
CID 68429073

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[3-(dimethylamino)propyl]-6-oxopyridazin-3-yl]benzoate?
The IUPAC name of methyl 4-[1-[3-(dimethylamino)propyl]-6-oxopyridazin-3-yl]benzoate (CID 70027153) is methyl 4-[1-[3-(dimethylamino)propyl]-6-oxopyridazin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[3-(dimethylamino)propyl]-6-oxopyridazin-3-yl]benzoate?
The canonical SMILES for methyl 4-[1-[3-(dimethylamino)propyl]-6-oxopyridazin-3-yl]benzoate is COC(=O)c1ccc(-c2ccc(=O)n(CCCN(C)C)n2)cc1.
What is the InChIKey of methyl 4-[1-[3-(dimethylamino)propyl]-6-oxopyridazin-3-yl]benzoate?
The InChIKey is QEARKZCCEJWKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-19(2)11-4-12-20-16(21)10-9-15(18-20)13-5-7-14(8-6-13)17(22)23-3/h5-10H,4,11-12H2,1-3H3.
What are the key properties of methyl 4-[1-[3-(dimethylamino)propyl]-6-oxopyridazin-3-yl]benzoate?
methyl 4-[1-[3-(dimethylamino)propyl]-6-oxopyridazin-3-yl]benzoate has a molecular weight of 315.37 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[3-(dimethylamino)propyl]-6-oxopyridazin-3-yl]benzoate is sourced from PubChem (CID 70027153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).