methyl 3-[3-(2-amino-3-pyridinyl)-6-oxo-1H-pyridazin-4-yl]benzoate

C17H14N4O3 — CID 129057361

IUPACmethyl 3-[3-(2-amino-3-pyridinyl)-6-oxo-1H-pyridazin-4-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(=O)[nH]nc2-c2cccnc2N)c1
InChIInChI=1S/C17H14N4O3/c1-24-17(23)11-5-2-4-10(8-11)13-9-14(22)20-21-15(13)12-6-3-7-19-16(12)18/h2-9H,1H3,(H2,18,19)(H,20,22)
InChIKeyDITABVOMTWOJHG-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.87
Rot. Bonds3

About methyl 3-[3-(2-amino-3-pyridinyl)-6-oxo-1H-pyridazin-4-yl]benzoate

methyl 3-[3-(2-amino-3-pyridinyl)-6-oxo-1H-pyridazin-4-yl]benzoate (PubChem CID 129057361) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is methyl 3-[3-(2-amino-3-pyridinyl)-6-oxo-1H-pyridazin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(2-amino-3-pyridinyl)-6-oxo-1H-pyridazin-4-yl]benzoate
PubChem CID129057361
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Namemethyl 3-[3-(2-amino-3-pyridinyl)-6-oxo-1H-pyridazin-4-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(=O)[nH]nc2-c2cccnc2N)c1
InChIInChI=1S/C17H14N4O3/c1-24-17(23)11-5-2-4-10(8-11)13-9-14(22)20-21-15(13)12-6-3-7-19-16(12)18/h2-9H,1H3,(H2,18,19)(H,20,22)
InChIKeyDITABVOMTWOJHG-UHFFFAOYSA-N
XLogP1.87
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[3-(2-amino-3-pyridinyl)-6-oxo-1H-pyridazin-4-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(3-chloro-6-oxo-1H-pyridazin-4-yl)benzoate
CID 129057278
methyl 3-quinolin-8-ylbenzoate
CID 4189037
methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
methyl 3-(2-amino-4-pyridinyl)benzoate
CID 82556028
methyl 3-(6-aminopyridazin-3-yl)benzoate
CID 86682701
methyl 3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)benzoate
CID 176705539
methyl 3-(4-aminofuran-3-yl)benzoate
CID 134284368
methyl 3-pyridin-4-ylbenzoate
CID 5152687
methyl 3-(6-amino-5-bromo-3-pyridinyl)benzoate
CID 178039598
methyl 3-(6-propan-2-ylquinolin-8-yl)benzoate
CID 23202313
methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-4-carboxylate
CID 11164163
methyl 6-oxo-4-phenyl-1H-pyridazine-3-carboxylate
CID 177237399

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2-amino-3-pyridinyl)-6-oxo-1H-pyridazin-4-yl]benzoate?
The IUPAC name of methyl 3-[3-(2-amino-3-pyridinyl)-6-oxo-1H-pyridazin-4-yl]benzoate (CID 129057361) is methyl 3-[3-(2-amino-3-pyridinyl)-6-oxo-1H-pyridazin-4-yl]benzoate.
What is the SMILES notation for methyl 3-[3-(2-amino-3-pyridinyl)-6-oxo-1H-pyridazin-4-yl]benzoate?
The canonical SMILES for methyl 3-[3-(2-amino-3-pyridinyl)-6-oxo-1H-pyridazin-4-yl]benzoate is COC(=O)c1cccc(-c2cc(=O)[nH]nc2-c2cccnc2N)c1.
What is the InChIKey of methyl 3-[3-(2-amino-3-pyridinyl)-6-oxo-1H-pyridazin-4-yl]benzoate?
The InChIKey is DITABVOMTWOJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-24-17(23)11-5-2-4-10(8-11)13-9-14(22)20-21-15(13)12-6-3-7-19-16(12)18/h2-9H,1H3,(H2,18,19)(H,20,22).
What are the key properties of methyl 3-[3-(2-amino-3-pyridinyl)-6-oxo-1H-pyridazin-4-yl]benzoate?
methyl 3-[3-(2-amino-3-pyridinyl)-6-oxo-1H-pyridazin-4-yl]benzoate has a molecular weight of 322.32 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2-amino-3-pyridinyl)-6-oxo-1H-pyridazin-4-yl]benzoate is sourced from PubChem (CID 129057361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).