2-[6-methyl-4-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]acetic acid

C16H18N2O3 — CID 82421430

IUPAC2-[6-methyl-4-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]acetic acid
SMILESCc1cc(=O)c(CC(=O)O)nn1-c1ccc(C(C)C)cc1
InChIInChI=1S/C16H18N2O3/c1-10(2)12-4-6-13(7-5-12)18-11(3)8-15(19)14(17-18)9-16(20)21/h4-8,10H,9H2,1-3H3,(H,20,21)
InChIKeyXBXLHEZKNVKHFE-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.29
Rot. Bonds4

About 2-[6-methyl-4-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]acetic acid

2-[6-methyl-4-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]acetic acid (PubChem CID 82421430) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[6-methyl-4-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-methyl-4-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]acetic acid
PubChem CID82421430
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-[6-methyl-4-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]acetic acid
SMILESCc1cc(=O)c(CC(=O)O)nn1-c1ccc(C(C)C)cc1
InChIInChI=1S/C16H18N2O3/c1-10(2)12-4-6-13(7-5-12)18-11(3)8-15(19)14(17-18)9-16(20)21/h4-8,10H,9H2,1-3H3,(H,20,21)
InChIKeyXBXLHEZKNVKHFE-UHFFFAOYSA-N
XLogP2.29
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.29
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-[(cyclopropylamino)methyl]-6-methyl-1-(4-propan-2-ylphenyl)pyridazin-4-one
CID 82421425
3-(6-methyl-4-oxo-1-phenylpyridazin-3-yl)propanoic acid
CID 82419815
2-[1-(2,4-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetic acid
CID 82419241
2-[1-(2,5-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetic acid
CID 82420431
3-(hydroxymethyl)-6-methyl-1-(4-methylphenyl)pyridazin-4-one
CID 82419138
3-(aminomethyl)-1-(4-bromophenyl)-6-methylpyridazin-4-one
CID 82419304
3-(aminomethyl)-1-(4-fluorophenyl)-6-methylpyridazin-4-one
CID 82421897
1-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-6-methylpyridazin-4-one
CID 82419439
ethyl 5-propan-2-yl-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylate
CID 22831913
2-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
CID 82483970
N-[1-(4-chlorophenyl)ethyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 18275042

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-4-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]acetic acid?
The IUPAC name of 2-[6-methyl-4-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]acetic acid (CID 82421430) is 2-[6-methyl-4-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-methyl-4-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]acetic acid?
The canonical SMILES for 2-[6-methyl-4-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]acetic acid is Cc1cc(=O)c(CC(=O)O)nn1-c1ccc(C(C)C)cc1.
What is the InChIKey of 2-[6-methyl-4-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]acetic acid?
The InChIKey is XBXLHEZKNVKHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-10(2)12-4-6-13(7-5-12)18-11(3)8-15(19)14(17-18)9-16(20)21/h4-8,10H,9H2,1-3H3,(H,20,21).
What are the key properties of 2-[6-methyl-4-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]acetic acid?
2-[6-methyl-4-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]acetic acid has a molecular weight of 286.33 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-4-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]acetic acid is sourced from PubChem (CID 82421430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).