(2S)-3-oxo-2-(pyrazol-1-ylmethyl)azetidine-1-carbaldehyde

C8H9N3O2 — CID 88570747

IUPAC(2S)-3-oxo-2-(pyrazol-1-ylmethyl)azetidine-1-carbaldehyde
SMILESO=CN1CC(=O)[C@@H]1Cn1cccn1
InChIInChI=1S/C8H9N3O2/c12-6-10-5-8(13)7(10)4-11-3-1-2-9-11/h1-3,6-7H,4-5H2/t7-/m0/s1
InChIKeyDVYZDIPWGKZMLZ-ZETCQYMHSA-N
MW179.18 g/mol
LogP-0.71
Rot. Bonds3

About (2S)-3-oxo-2-(pyrazol-1-ylmethyl)azetidine-1-carbaldehyde

(2S)-3-oxo-2-(pyrazol-1-ylmethyl)azetidine-1-carbaldehyde (PubChem CID 88570747) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is (2S)-3-oxo-2-(pyrazol-1-ylmethyl)azetidine-1-carbaldehyde.

Molecular Properties

Compound Name(2S)-3-oxo-2-(pyrazol-1-ylmethyl)azetidine-1-carbaldehyde
PubChem CID88570747
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name(2S)-3-oxo-2-(pyrazol-1-ylmethyl)azetidine-1-carbaldehyde
SMILESO=CN1CC(=O)[C@@H]1Cn1cccn1
InChIInChI=1S/C8H9N3O2/c12-6-10-5-8(13)7(10)4-11-3-1-2-9-11/h1-3,6-7H,4-5H2/t7-/m0/s1
InChIKeyDVYZDIPWGKZMLZ-ZETCQYMHSA-N
XLogP-0.71
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-0.71
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 (2S)-3-oxo-2-(pyrazol-1-ylmethyl)azetidine-1-carbaldehyde?
The IUPAC name of (2S)-3-oxo-2-(pyrazol-1-ylmethyl)azetidine-1-carbaldehyde (CID 88570747) is (2S)-3-oxo-2-(pyrazol-1-ylmethyl)azetidine-1-carbaldehyde.
What is the SMILES notation for (2S)-3-oxo-2-(pyrazol-1-ylmethyl)azetidine-1-carbaldehyde?
The canonical SMILES for (2S)-3-oxo-2-(pyrazol-1-ylmethyl)azetidine-1-carbaldehyde is O=CN1CC(=O)[C@@H]1Cn1cccn1.
What is the InChIKey of (2S)-3-oxo-2-(pyrazol-1-ylmethyl)azetidine-1-carbaldehyde?
The InChIKey is DVYZDIPWGKZMLZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H9N3O2/c12-6-10-5-8(13)7(10)4-11-3-1-2-9-11/h1-3,6-7H,4-5H2/t7-/m0/s1.
What are the key properties of (2S)-3-oxo-2-(pyrazol-1-ylmethyl)azetidine-1-carbaldehyde?
(2S)-3-oxo-2-(pyrazol-1-ylmethyl)azetidine-1-carbaldehyde has a molecular weight of 179.18 g/mol, XLogP of -0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-oxo-2-(pyrazol-1-ylmethyl)azetidine-1-carbaldehyde is sourced from PubChem (CID 88570747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).