3-formyl-1-methylpyrazole-4-carboxylic acid

C6H6N2O3 — CID 57445628

IUPAC3-formyl-1-methylpyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(C=O)n1
InChIInChI=1S/C6H6N2O3/c1-8-2-4(6(10)11)5(3-9)7-8/h2-3H,1H3,(H,10,11)
InChIKeyVDXHIMNWNUBPCY-UHFFFAOYSA-N
MW154.12 g/mol
LogP-0.07
Rot. Bonds2

About 3-formyl-1-methylpyrazole-4-carboxylic acid

3-formyl-1-methylpyrazole-4-carboxylic acid (PubChem CID 57445628) has the molecular formula C6H6N2O3 and a molecular weight of 154.12 g/mol. Its IUPAC name is 3-formyl-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-formyl-1-methylpyrazole-4-carboxylic acid
PubChem CID57445628
Molecular FormulaC6H6N2O3
Molecular Weight154.12 g/mol
Exact Mass154.04
IUPAC Name3-formyl-1-methylpyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(C=O)n1
InChIInChI=1S/C6H6N2O3/c1-8-2-4(6(10)11)5(3-9)7-8/h2-3H,1H3,(H,10,11)
InChIKeyVDXHIMNWNUBPCY-UHFFFAOYSA-N
XLogP-0.07
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 5-0.07
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 3-formyl-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 3-formyl-1-methylpyrazole-4-carboxylic acid (CID 57445628) is 3-formyl-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-formyl-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-formyl-1-methylpyrazole-4-carboxylic acid is Cn1cc(C(=O)O)c(C=O)n1.
What is the InChIKey of 3-formyl-1-methylpyrazole-4-carboxylic acid?
The InChIKey is VDXHIMNWNUBPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3/c1-8-2-4(6(10)11)5(3-9)7-8/h2-3H,1H3,(H,10,11).
What are the key properties of 3-formyl-1-methylpyrazole-4-carboxylic acid?
3-formyl-1-methylpyrazole-4-carboxylic acid has a molecular weight of 154.12 g/mol, XLogP of -0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 57445628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).