5-ethyl-4-formyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid

C12H16N2O4 — CID 121484887

IUPAC5-ethyl-4-formyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid
SMILESCCc1c(C=O)c(C(=O)O)nn1C1CCCCO1
InChIInChI=1S/C12H16N2O4/c1-2-9-8(7-15)11(12(16)17)13-14(9)10-5-3-4-6-18-10/h7,10H,2-6H2,1H3,(H,16,17)
InChIKeyYYFIXCXYWGPVDZ-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.66
Rot. Bonds4

About 5-ethyl-4-formyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid

5-ethyl-4-formyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid (PubChem CID 121484887) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 5-ethyl-4-formyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-4-formyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid
PubChem CID121484887
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name5-ethyl-4-formyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid
SMILESCCc1c(C=O)c(C(=O)O)nn1C1CCCCO1
InChIInChI=1S/C12H16N2O4/c1-2-9-8(7-15)11(12(16)17)13-14(9)10-5-3-4-6-18-10/h7,10H,2-6H2,1H3,(H,16,17)
InChIKeyYYFIXCXYWGPVDZ-UHFFFAOYSA-N
XLogP1.66
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.66
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 5-ethyl-4-formyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-ethyl-4-formyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid (CID 121484887) is 5-ethyl-4-formyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-ethyl-4-formyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-ethyl-4-formyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid is CCc1c(C=O)c(C(=O)O)nn1C1CCCCO1.
What is the InChIKey of 5-ethyl-4-formyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid?
The InChIKey is YYFIXCXYWGPVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-2-9-8(7-15)11(12(16)17)13-14(9)10-5-3-4-6-18-10/h7,10H,2-6H2,1H3,(H,16,17).
What are the key properties of 5-ethyl-4-formyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid?
5-ethyl-4-formyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-formyl-1-(oxan-2-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 121484887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).