5-ethyl-2-(3-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid

C13H14N2O4 — CID 117123980

IUPAC5-ethyl-2-(3-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid
SMILESCCc1[nH]n(-c2cccc(OC)c2)c(=O)c1C(=O)O
InChIInChI=1S/C13H14N2O4/c1-3-10-11(13(17)18)12(16)15(14-10)8-5-4-6-9(7-8)19-2/h4-7,14H,3H2,1-2H3,(H,17,18)
InChIKeyXTXGDQQXBRFFOX-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.43
Rot. Bonds4

About 5-ethyl-2-(3-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid

5-ethyl-2-(3-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid (PubChem CID 117123980) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 5-ethyl-2-(3-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-2-(3-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid
PubChem CID117123980
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name5-ethyl-2-(3-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid
SMILESCCc1[nH]n(-c2cccc(OC)c2)c(=O)c1C(=O)O
InChIInChI=1S/C13H14N2O4/c1-3-10-11(13(17)18)12(16)15(14-10)8-5-4-6-9(7-8)19-2/h4-7,14H,3H2,1-2H3,(H,17,18)
InChIKeyXTXGDQQXBRFFOX-UHFFFAOYSA-N
XLogP1.43
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethyl-2-(3-methoxyphenyl)-4-methyl-1H-pyrazol-3-one
CID 114798023
1-(3-methoxyphenyl)-5-oxo-2H-triazole-4-carboxylic acid
CID 23008892
2-(3-methoxyphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 66920137
2-(3-methoxyphenyl)-3-phenyl-1H-1,2,4-triazol-5-one
CID 54063244
5-ethyl-4-(hydroxymethyl)-2-(4-methoxyphenyl)-1H-pyrazol-3-one
CID 117124091
3-[3-hydroxy-2-(3-methoxyphenyl)-5-oxo-1H-pyrazol-4-yl]propanoic acid
CID 117123164
3-ethyl-1-(3-methoxyphenyl)pyrazole-4-carboxylic acid
CID 82295157
2-(4-methoxyphenyl)-4-[N-[(3-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135624630
2-(3-methoxyphenyl)-5-methyl-1H-pyrazol-3-one
CID 54414073
3-ethyl-N,1-bis(3-methoxyphenyl)-5-oxo-2H-triazol-3-ium-4-carboxamide
CID 4874556
ethane;2-(3-methoxyphenyl)-3-methyl-1H-pyrazol-5-one
CID 143937149
6-ethyl-5-(3-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid
CID 18780622

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(3-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-2-(3-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid (CID 117123980) is 5-ethyl-2-(3-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-2-(3-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-2-(3-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid is CCc1[nH]n(-c2cccc(OC)c2)c(=O)c1C(=O)O.
What is the InChIKey of 5-ethyl-2-(3-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid?
The InChIKey is XTXGDQQXBRFFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-3-10-11(13(17)18)12(16)15(14-10)8-5-4-6-9(7-8)19-2/h4-7,14H,3H2,1-2H3,(H,17,18).
What are the key properties of 5-ethyl-2-(3-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid?
5-ethyl-2-(3-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(3-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 117123980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).