1-(4-methoxy-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylic acid

C13H14N2O4 — CID 172776505

IUPAC1-(4-methoxy-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylic acid
SMILESCOc1ccc(N2N=C(C)C(C(=O)O)C2=O)c(C)c1
InChIInChI=1S/C13H14N2O4/c1-7-6-9(19-3)4-5-10(7)15-12(16)11(13(17)18)8(2)14-15/h4-6,11H,1-3H3,(H,17,18)
InChIKeyNQYFDXQQYXNROS-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.43
Rot. Bonds3

About 1-(4-methoxy-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylic acid

1-(4-methoxy-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylic acid (PubChem CID 172776505) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 1-(4-methoxy-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxy-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylic acid
PubChem CID172776505
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name1-(4-methoxy-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylic acid
SMILESCOc1ccc(N2N=C(C)C(C(=O)O)C2=O)c(C)c1
InChIInChI=1S/C13H14N2O4/c1-7-6-9(19-3)4-5-10(7)15-12(16)11(13(17)18)8(2)14-15/h4-6,11H,1-3H3,(H,17,18)
InChIKeyNQYFDXQQYXNROS-UHFFFAOYSA-N
XLogP1.43
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-methoxy-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylic acid (CID 172776505) is 1-(4-methoxy-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-methoxy-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-methoxy-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylic acid is COc1ccc(N2N=C(C)C(C(=O)O)C2=O)c(C)c1.
What is the InChIKey of 1-(4-methoxy-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylic acid?
The InChIKey is NQYFDXQQYXNROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-7-6-9(19-3)4-5-10(7)15-12(16)11(13(17)18)8(2)14-15/h4-6,11H,1-3H3,(H,17,18).
What are the key properties of 1-(4-methoxy-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylic acid?
1-(4-methoxy-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 172776505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).