3-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]propanoic acid

C14H14N2O3 — CID 56770644

IUPAC3-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]propanoic acid
SMILESCc1cccc(-c2ccc(=O)n(CCC(=O)O)n2)c1
InChIInChI=1S/C14H14N2O3/c1-10-3-2-4-11(9-10)12-5-6-13(17)16(15-12)8-7-14(18)19/h2-6,9H,7-8H2,1H3,(H,18,19)
InChIKeyCXYHZFHPLGKQRB-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.69
Rot. Bonds4

About 3-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]propanoic acid

3-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]propanoic acid (PubChem CID 56770644) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]propanoic acid
PubChem CID56770644
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name3-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]propanoic acid
SMILESCc1cccc(-c2ccc(=O)n(CCC(=O)O)n2)c1
InChIInChI=1S/C14H14N2O3/c1-10-3-2-4-11(9-10)12-5-6-13(17)16(15-12)8-7-14(18)19/h2-6,9H,7-8H2,1H3,(H,18,19)
InChIKeyCXYHZFHPLGKQRB-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]acetic acid
CID 56770636
3-(6-oxo-3-phenylpyridazin-1-yl)propanoic acid
CID 4086163
N-(4-methylphenyl)-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
CID 91061296
3,5-dimethyl-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]benzamide
CID 18569617
1-methyl-3-(3-methylphenyl)pyrazole-5-carboxylic acid
CID 13370519
4-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]-N-(3-methylphenyl)butanamide
CID 16884953
3-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(1-phenylethyl)propanamide
CID 51366015
2-[4-(methylamino)butyl]-6-phenylpyridazin-3-one
CID 13103478
3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanethioamide
CID 15571568
3-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]propanoic acid
CID 10784740
N-(2,4-dimethylphenyl)-4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885266
N-(3-methylphenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7662380

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]propanoic acid?
The IUPAC name of 3-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]propanoic acid (CID 56770644) is 3-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]propanoic acid is Cc1cccc(-c2ccc(=O)n(CCC(=O)O)n2)c1.
What is the InChIKey of 3-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]propanoic acid?
The InChIKey is CXYHZFHPLGKQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-10-3-2-4-11(9-10)12-5-6-13(17)16(15-12)8-7-14(18)19/h2-6,9H,7-8H2,1H3,(H,18,19).
What are the key properties of 3-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]propanoic acid?
3-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]propanoic acid has a molecular weight of 258.28 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]propanoic acid is sourced from PubChem (CID 56770644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).