3-[(1-ethylpyrazol-4-yl)methyl]-4-oxooxane-3-carboxylic acid

C12H16N2O4 — CID 106470065

IUPAC3-[(1-ethylpyrazol-4-yl)methyl]-4-oxooxane-3-carboxylic acid
SMILESCCn1cc(CC2(C(=O)O)COCCC2=O)cn1
InChIInChI=1S/C12H16N2O4/c1-2-14-7-9(6-13-14)5-12(11(16)17)8-18-4-3-10(12)15/h6-7H,2-5,8H2,1H3,(H,16,17)
InChIKeyZMSREZWLYUYDMN-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.51
Rot. Bonds4

About 3-[(1-ethylpyrazol-4-yl)methyl]-4-oxooxane-3-carboxylic acid

3-[(1-ethylpyrazol-4-yl)methyl]-4-oxooxane-3-carboxylic acid (PubChem CID 106470065) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-[(1-ethylpyrazol-4-yl)methyl]-4-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(1-ethylpyrazol-4-yl)methyl]-4-oxooxane-3-carboxylic acid
PubChem CID106470065
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-[(1-ethylpyrazol-4-yl)methyl]-4-oxooxane-3-carboxylic acid
SMILESCCn1cc(CC2(C(=O)O)COCCC2=O)cn1
InChIInChI=1S/C12H16N2O4/c1-2-14-7-9(6-13-14)5-12(11(16)17)8-18-4-3-10(12)15/h6-7H,2-5,8H2,1H3,(H,16,17)
InChIKeyZMSREZWLYUYDMN-UHFFFAOYSA-N
XLogP0.51
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 ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpyrazol-4-yl)methyl]-4-oxooxane-3-carboxylic acid?
The IUPAC name of 3-[(1-ethylpyrazol-4-yl)methyl]-4-oxooxane-3-carboxylic acid (CID 106470065) is 3-[(1-ethylpyrazol-4-yl)methyl]-4-oxooxane-3-carboxylic acid.
What is the SMILES notation for 3-[(1-ethylpyrazol-4-yl)methyl]-4-oxooxane-3-carboxylic acid?
The canonical SMILES for 3-[(1-ethylpyrazol-4-yl)methyl]-4-oxooxane-3-carboxylic acid is CCn1cc(CC2(C(=O)O)COCCC2=O)cn1.
What is the InChIKey of 3-[(1-ethylpyrazol-4-yl)methyl]-4-oxooxane-3-carboxylic acid?
The InChIKey is ZMSREZWLYUYDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-2-14-7-9(6-13-14)5-12(11(16)17)8-18-4-3-10(12)15/h6-7H,2-5,8H2,1H3,(H,16,17).
What are the key properties of 3-[(1-ethylpyrazol-4-yl)methyl]-4-oxooxane-3-carboxylic acid?
3-[(1-ethylpyrazol-4-yl)methyl]-4-oxooxane-3-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpyrazol-4-yl)methyl]-4-oxooxane-3-carboxylic acid is sourced from PubChem (CID 106470065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).