ethyl 4-formyl-1,3-dimethylpyrazole-5-carboxylate

C9H12N2O3 — CID 22356652

IUPACethyl 4-formyl-1,3-dimethylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C=O)c(C)nn1C
InChIInChI=1S/C9H12N2O3/c1-4-14-9(13)8-7(5-12)6(2)10-11(8)3/h5H,4H2,1-3H3
InChIKeyWQMZIRBECAVHHJ-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.72
Rot. Bonds3

About ethyl 4-formyl-1,3-dimethylpyrazole-5-carboxylate

ethyl 4-formyl-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 22356652) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is ethyl 4-formyl-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-formyl-1,3-dimethylpyrazole-5-carboxylate
PubChem CID22356652
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Nameethyl 4-formyl-1,3-dimethylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C=O)c(C)nn1C
InChIInChI=1S/C9H12N2O3/c1-4-14-9(13)8-7(5-12)6(2)10-11(8)3/h5H,4H2,1-3H3
InChIKeyWQMZIRBECAVHHJ-UHFFFAOYSA-N
XLogP0.72
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.72
H-Bond Donors ≤ 50
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 ethyl 4-formyl-1,3-dimethylpyrazole-5-carboxylate?
The IUPAC name of ethyl 4-formyl-1,3-dimethylpyrazole-5-carboxylate (CID 22356652) is ethyl 4-formyl-1,3-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-formyl-1,3-dimethylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-formyl-1,3-dimethylpyrazole-5-carboxylate is CCOC(=O)c1c(C=O)c(C)nn1C.
What is the InChIKey of ethyl 4-formyl-1,3-dimethylpyrazole-5-carboxylate?
The InChIKey is WQMZIRBECAVHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-4-14-9(13)8-7(5-12)6(2)10-11(8)3/h5H,4H2,1-3H3.
What are the key properties of ethyl 4-formyl-1,3-dimethylpyrazole-5-carboxylate?
ethyl 4-formyl-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 196.21 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-formyl-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 22356652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).