2-(cyanomethyl)-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid

C14H11N3O4 — CID 100785199

IUPAC2-(cyanomethyl)-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)c(=O)n(CC#N)n2)cc1
InChIInChI=1S/C14H11N3O4/c1-21-10-4-2-9(3-5-10)12-8-11(14(19)20)13(18)17(16-12)7-6-15/h2-5,8H,7H2,1H3,(H,19,20)
InChIKeyIXCOFAABYAZYAS-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.14
Rot. Bonds4

About 2-(cyanomethyl)-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid

2-(cyanomethyl)-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid (PubChem CID 100785199) has the molecular formula C14H11N3O4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 2-(cyanomethyl)-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid.

Molecular Properties

Compound Name2-(cyanomethyl)-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid
PubChem CID100785199
Molecular FormulaC14H11N3O4
Molecular Weight285.26 g/mol
Exact Mass285.07
IUPAC Name2-(cyanomethyl)-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)c(=O)n(CC#N)n2)cc1
InChIInChI=1S/C14H11N3O4/c1-21-10-4-2-9(3-5-10)12-8-11(14(19)20)13(18)17(16-12)7-6-15/h2-5,8H,7H2,1H3,(H,19,20)
InChIKeyIXCOFAABYAZYAS-UHFFFAOYSA-N
XLogP1.14
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-ethyl-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylate
CID 15453538
2-ethyl-3-oxo-6-(4-propan-2-yloxyphenyl)pyridazine-4-carboxylic acid
CID 82445142
4-acetyl-2-(2-methoxyethyl)-6-(4-methoxyphenyl)pyridazin-3-one
CID 82447655
2-[3,5-bis(4-methoxyphenyl)pyrazol-1-yl]acetic acid
CID 86762670
2-(2-amino-2-oxoethyl)-6-(3-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid
CID 100785224
ethyl 6-(4-methoxyphenyl)-3-oxo-2-[(E)-3-phenylprop-2-enyl]pyridazine-4-carboxylate
CID 22452273
2-(carboxymethyl)-3-oxo-6-phenylpyridazine-4-carboxylic acid
CID 10061871
2-(carboxymethyl)-6-(4-chlorophenyl)-3-oxopyridazine-4-carboxylic acid
CID 10244792
2-ethyl-3-oxo-6-(4-propan-2-ylphenyl)pyridazine-4-carboxylic acid
CID 82444793
2-[(E)-3-(4-chlorophenyl)prop-2-enyl]-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxamide
CID 22452186
2-(cyclopropylmethyl)-N-ethyl-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxamide
CID 22452196
4-(hydroxymethyl)-6-(4-methoxyphenyl)-2-propylpyridazin-3-one
CID 82446847

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid?
The IUPAC name of 2-(cyanomethyl)-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid (CID 100785199) is 2-(cyanomethyl)-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid.
What is the SMILES notation for 2-(cyanomethyl)-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid?
The canonical SMILES for 2-(cyanomethyl)-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid is COc1ccc(-c2cc(C(=O)O)c(=O)n(CC#N)n2)cc1.
What is the InChIKey of 2-(cyanomethyl)-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid?
The InChIKey is IXCOFAABYAZYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4/c1-21-10-4-2-9(3-5-10)12-8-11(14(19)20)13(18)17(16-12)7-6-15/h2-5,8H,7H2,1H3,(H,19,20).
What are the key properties of 2-(cyanomethyl)-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid?
2-(cyanomethyl)-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid has a molecular weight of 285.26 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid is sourced from PubChem (CID 100785199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).