(2R,3R)-2-(2-ethylpyrazol-3-yl)oxane-3-carbaldehyde

C11H16N2O2 — CID 122164208

IUPAC(2R,3R)-2-(2-ethylpyrazol-3-yl)oxane-3-carbaldehyde
SMILESCCn1nccc1[C@@H]1OCCC[C@H]1C=O
InChIInChI=1S/C11H16N2O2/c1-2-13-10(5-6-12-13)11-9(8-14)4-3-7-15-11/h5-6,8-9,11H,2-4,7H2,1H3/t9-,11+/m0/s1
InChIKeyAOEVZGBNFRUFMW-GXSJLCMTSA-N
MW208.26 g/mol
LogP1.57
Rot. Bonds3

About (2R,3R)-2-(2-ethylpyrazol-3-yl)oxane-3-carbaldehyde

(2R,3R)-2-(2-ethylpyrazol-3-yl)oxane-3-carbaldehyde (PubChem CID 122164208) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is (2R,3R)-2-(2-ethylpyrazol-3-yl)oxane-3-carbaldehyde.

Molecular Properties

Compound Name(2R,3R)-2-(2-ethylpyrazol-3-yl)oxane-3-carbaldehyde
PubChem CID122164208
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name(2R,3R)-2-(2-ethylpyrazol-3-yl)oxane-3-carbaldehyde
SMILESCCn1nccc1[C@@H]1OCCC[C@H]1C=O
InChIInChI=1S/C11H16N2O2/c1-2-13-10(5-6-12-13)11-9(8-14)4-3-7-15-11/h5-6,8-9,11H,2-4,7H2,1H3/t9-,11+/m0/s1
InChIKeyAOEVZGBNFRUFMW-GXSJLCMTSA-N
XLogP1.57
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.57
H-Bond Donors ≤ 50
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 (2R,3R)-2-(2-ethylpyrazol-3-yl)oxane-3-carbaldehyde?
The IUPAC name of (2R,3R)-2-(2-ethylpyrazol-3-yl)oxane-3-carbaldehyde (CID 122164208) is (2R,3R)-2-(2-ethylpyrazol-3-yl)oxane-3-carbaldehyde.
What is the SMILES notation for (2R,3R)-2-(2-ethylpyrazol-3-yl)oxane-3-carbaldehyde?
The canonical SMILES for (2R,3R)-2-(2-ethylpyrazol-3-yl)oxane-3-carbaldehyde is CCn1nccc1[C@@H]1OCCC[C@H]1C=O.
What is the InChIKey of (2R,3R)-2-(2-ethylpyrazol-3-yl)oxane-3-carbaldehyde?
The InChIKey is AOEVZGBNFRUFMW-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-2-13-10(5-6-12-13)11-9(8-14)4-3-7-15-11/h5-6,8-9,11H,2-4,7H2,1H3/t9-,11+/m0/s1.
What are the key properties of (2R,3R)-2-(2-ethylpyrazol-3-yl)oxane-3-carbaldehyde?
(2R,3R)-2-(2-ethylpyrazol-3-yl)oxane-3-carbaldehyde has a molecular weight of 208.26 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2-ethylpyrazol-3-yl)oxane-3-carbaldehyde is sourced from PubChem (CID 122164208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).