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

C12H10N2O4 — CID 28811361

IUPAC4-formyl-1-(4-methoxyphenyl)pyrazole-3-carboxylic acid
SMILESCOc1ccc(-n2cc(C=O)c(C(=O)O)n2)cc1
InChIInChI=1S/C12H10N2O4/c1-18-10-4-2-9(3-5-10)14-6-8(7-15)11(13-14)12(16)17/h2-7H,1H3,(H,16,17)
InChIKeyTVHBUMXQRHVEQF-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.39
Rot. Bonds4

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

4-formyl-1-(4-methoxyphenyl)pyrazole-3-carboxylic acid (PubChem CID 28811361) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 4-formyl-1-(4-methoxyphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-formyl-1-(4-methoxyphenyl)pyrazole-3-carboxylic acid
PubChem CID28811361
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name4-formyl-1-(4-methoxyphenyl)pyrazole-3-carboxylic acid
SMILESCOc1ccc(-n2cc(C=O)c(C(=O)O)n2)cc1
InChIInChI=1S/C12H10N2O4/c1-18-10-4-2-9(3-5-10)14-6-8(7-15)11(13-14)12(16)17/h2-7H,1H3,(H,16,17)
InChIKeyTVHBUMXQRHVEQF-UHFFFAOYSA-N
XLogP1.39
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxyphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-formyl-1-(4-methoxyphenyl)pyrazole-3-carboxylic acid (CID 28811361) is 4-formyl-1-(4-methoxyphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-formyl-1-(4-methoxyphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-formyl-1-(4-methoxyphenyl)pyrazole-3-carboxylic acid is COc1ccc(-n2cc(C=O)c(C(=O)O)n2)cc1.
What is the InChIKey of 4-formyl-1-(4-methoxyphenyl)pyrazole-3-carboxylic acid?
The InChIKey is TVHBUMXQRHVEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-18-10-4-2-9(3-5-10)14-6-8(7-15)11(13-14)12(16)17/h2-7H,1H3,(H,16,17).
What are the key properties of 4-formyl-1-(4-methoxyphenyl)pyrazole-3-carboxylic acid?
4-formyl-1-(4-methoxyphenyl)pyrazole-3-carboxylic acid has a molecular weight of 246.22 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-1-(4-methoxyphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 28811361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).