3-(6-methyl-4-oxo-1-phenylpyridazin-3-yl)propanoic acid

C14H14N2O3 — CID 82419815

IUPAC3-(6-methyl-4-oxo-1-phenylpyridazin-3-yl)propanoic acid
SMILESCc1cc(=O)c(CCC(=O)O)nn1-c1ccccc1
InChIInChI=1S/C14H14N2O3/c1-10-9-13(17)12(7-8-14(18)19)15-16(10)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,18,19)
InChIKeyFXYGAUOVPSNQPI-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.56
Rot. Bonds4

About 3-(6-methyl-4-oxo-1-phenylpyridazin-3-yl)propanoic acid

3-(6-methyl-4-oxo-1-phenylpyridazin-3-yl)propanoic acid (PubChem CID 82419815) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-(6-methyl-4-oxo-1-phenylpyridazin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-methyl-4-oxo-1-phenylpyridazin-3-yl)propanoic acid
PubChem CID82419815
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name3-(6-methyl-4-oxo-1-phenylpyridazin-3-yl)propanoic acid
SMILESCc1cc(=O)c(CCC(=O)O)nn1-c1ccccc1
InChIInChI=1S/C14H14N2O3/c1-10-9-13(17)12(7-8-14(18)19)15-16(10)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,18,19)
InChIKeyFXYGAUOVPSNQPI-UHFFFAOYSA-N
XLogP1.56
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3-chlorophenyl)-6-methyl-4-oxopyridazin-3-yl]acetic acid
CID 82419701
3-[1-(3-methoxyphenyl)-6-methyl-4-oxopyridazin-3-yl]propanoyl chloride
CID 82421053
2-[6-methyl-4-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]acetic acid
CID 82421430
3-(hydroxymethyl)-6-methyl-1-(4-methylphenyl)pyridazin-4-one
CID 82419138
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
CID 783981
3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid
CID 82478484
5-methyl-1-phenylpyrazole-3-carboxylic acid
CID 698388
3-(ethylamino)-6-methyl-1-phenylpyridazin-4-one
CID 14820815
3-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]propanoyl chloride
CID 82419252
N-[(1,5-dimethylpyrrol-2-yl)methyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 31218833
N-[2-(ethylamino)-2-oxoethyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 86909633
N-benzyl-N,6-dimethyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 27666115

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-4-oxo-1-phenylpyridazin-3-yl)propanoic acid?
The IUPAC name of 3-(6-methyl-4-oxo-1-phenylpyridazin-3-yl)propanoic acid (CID 82419815) is 3-(6-methyl-4-oxo-1-phenylpyridazin-3-yl)propanoic acid.
What is the SMILES notation for 3-(6-methyl-4-oxo-1-phenylpyridazin-3-yl)propanoic acid?
The canonical SMILES for 3-(6-methyl-4-oxo-1-phenylpyridazin-3-yl)propanoic acid is Cc1cc(=O)c(CCC(=O)O)nn1-c1ccccc1.
What is the InChIKey of 3-(6-methyl-4-oxo-1-phenylpyridazin-3-yl)propanoic acid?
The InChIKey is FXYGAUOVPSNQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-10-9-13(17)12(7-8-14(18)19)15-16(10)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,18,19).
What are the key properties of 3-(6-methyl-4-oxo-1-phenylpyridazin-3-yl)propanoic acid?
3-(6-methyl-4-oxo-1-phenylpyridazin-3-yl)propanoic acid has a molecular weight of 258.28 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-4-oxo-1-phenylpyridazin-3-yl)propanoic acid is sourced from PubChem (CID 82419815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).