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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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).