1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid

C14H16N2O5 — CID 43563822

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
SMILESCOc1ccc(CN2N=C(C(=O)O)CCC2=O)cc1OC
InChIInChI=1S/C14H16N2O5/c1-20-11-5-3-9(7-12(11)21-2)8-16-13(17)6-4-10(15-16)14(18)19/h3,5,7H,4,6,8H2,1-2H3,(H,18,19)
InChIKeySHJITZBMJXNIRW-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.27
Rot. Bonds5

About 1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid

1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid (PubChem CID 43563822) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
PubChem CID43563822
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
SMILESCOc1ccc(CN2N=C(C(=O)O)CCC2=O)cc1OC
InChIInChI=1S/C14H16N2O5/c1-20-11-5-3-9(7-12(11)21-2)8-16-13(17)6-4-10(15-16)14(18)19/h3,5,7H,4,6,8H2,1-2H3,(H,18,19)
InChIKeySHJITZBMJXNIRW-UHFFFAOYSA-N
XLogP1.27
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55739706
1-[(3,4-difluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 82918485
2-[(3-aminophenyl)methyl]-6-(3,4-dimethoxyphenyl)-4,5-dihydropyridazin-3-one
CID 18623335
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 18196785
4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 2901135
1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 28516966
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 3992311
4-[(3,4-dimethoxyphenyl)methyl]-1,1-dioxo-1,4-thiazinane-3,5-dione
CID 5110518
1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carboxylic acid
CID 79103442
1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565512
N-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 46247157
1-(4-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 4283336

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid (CID 43563822) is 1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid is COc1ccc(CN2N=C(C(=O)O)CCC2=O)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The InChIKey is SHJITZBMJXNIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-20-11-5-3-9(7-12(11)21-2)8-16-13(17)6-4-10(15-16)14(18)19/h3,5,7H,4,6,8H2,1-2H3,(H,18,19).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid has a molecular weight of 292.29 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid is sourced from PubChem (CID 43563822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).