4-formyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid

C12H10N2O3 — CID 28811149

IUPAC4-formyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid
SMILESCc1ccc(-n2cc(C=O)c(C(=O)O)n2)cc1
InChIInChI=1S/C12H10N2O3/c1-8-2-4-10(5-3-8)14-6-9(7-15)11(13-14)12(16)17/h2-7H,1H3,(H,16,17)
InChIKeyMLRCDIOQNCXVEX-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.69
Rot. Bonds3

About 4-formyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid

4-formyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid (PubChem CID 28811149) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 4-formyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-formyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid
PubChem CID28811149
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name4-formyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid
SMILESCc1ccc(-n2cc(C=O)c(C(=O)O)n2)cc1
InChIInChI=1S/C12H10N2O3/c1-8-2-4-10(5-3-8)14-6-9(7-15)11(13-14)12(16)17/h2-7H,1H3,(H,16,17)
InChIKeyMLRCDIOQNCXVEX-UHFFFAOYSA-N
XLogP1.69
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-formyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-formyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid (CID 28811149) is 4-formyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-formyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-formyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid is Cc1ccc(-n2cc(C=O)c(C(=O)O)n2)cc1.
What is the InChIKey of 4-formyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid?
The InChIKey is MLRCDIOQNCXVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-8-2-4-10(5-3-8)14-6-9(7-15)11(13-14)12(16)17/h2-7H,1H3,(H,16,17).
What are the key properties of 4-formyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid?
4-formyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid has a molecular weight of 230.22 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 28811149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).