(4-carbamoylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate

C14H13N3O4 — CID 55734963

IUPAC(4-carbamoylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
SMILESCn1nc(C(=O)OCc2ccc(C(N)=O)cc2)ccc1=O
InChIInChI=1S/C14H13N3O4/c1-17-12(18)7-6-11(16-17)14(20)21-8-9-2-4-10(5-3-9)13(15)19/h2-7H,8H2,1H3,(H2,15,19)
InChIKeyTXJFGLYJXWNIAH-UHFFFAOYSA-N
MW287.28 g/mol
LogP0.24
Rot. Bonds4

About (4-carbamoylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate

(4-carbamoylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate (PubChem CID 55734963) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is (4-carbamoylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name(4-carbamoylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
PubChem CID55734963
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name(4-carbamoylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
SMILESCn1nc(C(=O)OCc2ccc(C(N)=O)cc2)ccc1=O
InChIInChI=1S/C14H13N3O4/c1-17-12(18)7-6-11(16-17)14(20)21-8-9-2-4-10(5-3-9)13(15)19/h2-7H,8H2,1H3,(H2,15,19)
InChIKeyTXJFGLYJXWNIAH-UHFFFAOYSA-N
XLogP0.24
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-pyrazol-1-ylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
CID 55396611
[4-[(6-oxo-1-propylpyridazine-3-carbonyl)oxymethyl]phenyl]methyl 6-oxo-1-propylpyridazine-3-carboxylate
CID 30563601
(5-nitrothiophen-3-yl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
CID 55999744
(4-tert-butylphenyl)methyl 4-carbamoylbenzoate
CID 30799344
[2-[benzyl(methyl)amino]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734635
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734503
(4-carbamoylphenyl)methyl 3-phenylimidazole-4-carboxylate
CID 26965172
3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate
CID 10956696
N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 51143128
N'-[2-(4-chlorophenyl)acetyl]-1-methyl-6-oxopyridazine-3-carbohydrazide
CID 51163217
(4-carbamoylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 26962004
(4-carbamoylphenyl)methyl 2-(methylamino)benzoate
CID 18136279

Frequently Asked Questions

What is the IUPAC name of (4-carbamoylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of (4-carbamoylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate (CID 55734963) is (4-carbamoylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for (4-carbamoylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for (4-carbamoylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate is Cn1nc(C(=O)OCc2ccc(C(N)=O)cc2)ccc1=O.
What is the InChIKey of (4-carbamoylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate?
The InChIKey is TXJFGLYJXWNIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-17-12(18)7-6-11(16-17)14(20)21-8-9-2-4-10(5-3-9)13(15)19/h2-7H,8H2,1H3,(H2,15,19).
What are the key properties of (4-carbamoylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate?
(4-carbamoylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate has a molecular weight of 287.28 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 55734963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).