1-(2-ethylphenyl)-4-formylpyrazole-3-carboxylic acid

C13H12N2O3 — CID 82130337

IUPAC1-(2-ethylphenyl)-4-formylpyrazole-3-carboxylic acid
SMILESCCc1ccccc1-n1cc(C=O)c(C(=O)O)n1
InChIInChI=1S/C13H12N2O3/c1-2-9-5-3-4-6-11(9)15-7-10(8-16)12(14-15)13(17)18/h3-8H,2H2,1H3,(H,17,18)
InChIKeyFOCLTYDCYGPOKR-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.95
Rot. Bonds4

About 1-(2-ethylphenyl)-4-formylpyrazole-3-carboxylic acid

1-(2-ethylphenyl)-4-formylpyrazole-3-carboxylic acid (PubChem CID 82130337) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-4-formylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylphenyl)-4-formylpyrazole-3-carboxylic acid
PubChem CID82130337
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name1-(2-ethylphenyl)-4-formylpyrazole-3-carboxylic acid
SMILESCCc1ccccc1-n1cc(C=O)c(C(=O)O)n1
InChIInChI=1S/C13H12N2O3/c1-2-9-5-3-4-6-11(9)15-7-10(8-16)12(14-15)13(17)18/h3-8H,2H2,1H3,(H,17,18)
InChIKeyFOCLTYDCYGPOKR-UHFFFAOYSA-N
XLogP1.95
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethylphenyl)-4-oxopyridazine-3-carboxylic acid
CID 63951805
1-(2-ethylphenyl)-4-(3-hydroxypropyl)pyrazole-3-carboxylic acid
CID 43318004
4-formyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylic acid
CID 82132480
[1-(2-ethylphenyl)-4-hydroxypyrazol-3-yl]-piperidin-1-ylmethanone
CID 118741514
1-(2-chlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylic acid
CID 82131774
1-(2-ethylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
CID 43154900
1-(2-ethylphenyl)-4-methylpyrazol-3-amine
CID 102942323
4-butyl-1-(2-chloro-3-phenylphenyl)pyrazole-3-carboxylic acid
CID 174501647
1-(2-ethylphenyl)-4-hydroxy-6-oxopyridazine-3-carboxylic acid
CID 82419822
2-[1-(2-ethylphenyl)pyrazol-4-yl]acetic acid
CID 66938119
1-(2-ethylphenyl)-4-hydroxy-N-(2-hydroxy-2-methylpropyl)-N-methylpyrazole-3-carboxamide
CID 111969959
4-(2-hydroxyethyl)-1-(2-methylsulfanylphenyl)pyrazole-3-carboxylic acid
CID 43318061

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-4-formylpyrazole-3-carboxylic acid?
The IUPAC name of 1-(2-ethylphenyl)-4-formylpyrazole-3-carboxylic acid (CID 82130337) is 1-(2-ethylphenyl)-4-formylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-ethylphenyl)-4-formylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2-ethylphenyl)-4-formylpyrazole-3-carboxylic acid is CCc1ccccc1-n1cc(C=O)c(C(=O)O)n1.
What is the InChIKey of 1-(2-ethylphenyl)-4-formylpyrazole-3-carboxylic acid?
The InChIKey is FOCLTYDCYGPOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-2-9-5-3-4-6-11(9)15-7-10(8-16)12(14-15)13(17)18/h3-8H,2H2,1H3,(H,17,18).
What are the key properties of 1-(2-ethylphenyl)-4-formylpyrazole-3-carboxylic acid?
1-(2-ethylphenyl)-4-formylpyrazole-3-carboxylic acid has a molecular weight of 244.25 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-4-formylpyrazole-3-carboxylic acid is sourced from PubChem (CID 82130337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).