3-hydroxy-3-(4-methoxy-1-propan-2-ylpyrazol-5-yl)butanal

C11H18N2O3 — CID 114636600

IUPAC3-hydroxy-3-(4-methoxy-1-propan-2-ylpyrazol-5-yl)butanal
SMILESCOc1cnn(C(C)C)c1C(C)(O)CC=O
InChIInChI=1S/C11H18N2O3/c1-8(2)13-10(9(16-4)7-12-13)11(3,15)5-6-14/h6-8,15H,5H2,1-4H3
InChIKeyAJUNEDXBWJXSQJ-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.27
Rot. Bonds5

About 3-hydroxy-3-(4-methoxy-1-propan-2-ylpyrazol-5-yl)butanal

3-hydroxy-3-(4-methoxy-1-propan-2-ylpyrazol-5-yl)butanal (PubChem CID 114636600) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-hydroxy-3-(4-methoxy-1-propan-2-ylpyrazol-5-yl)butanal.

Molecular Properties

Compound Name3-hydroxy-3-(4-methoxy-1-propan-2-ylpyrazol-5-yl)butanal
PubChem CID114636600
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name3-hydroxy-3-(4-methoxy-1-propan-2-ylpyrazol-5-yl)butanal
SMILESCOc1cnn(C(C)C)c1C(C)(O)CC=O
InChIInChI=1S/C11H18N2O3/c1-8(2)13-10(9(16-4)7-12-13)11(3,15)5-6-14/h6-8,15H,5H2,1-4H3
InChIKeyAJUNEDXBWJXSQJ-UHFFFAOYSA-N
XLogP1.27
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.27
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 3-hydroxy-3-(4-methoxy-1-propan-2-ylpyrazol-5-yl)butanal?
The IUPAC name of 3-hydroxy-3-(4-methoxy-1-propan-2-ylpyrazol-5-yl)butanal (CID 114636600) is 3-hydroxy-3-(4-methoxy-1-propan-2-ylpyrazol-5-yl)butanal.
What is the SMILES notation for 3-hydroxy-3-(4-methoxy-1-propan-2-ylpyrazol-5-yl)butanal?
The canonical SMILES for 3-hydroxy-3-(4-methoxy-1-propan-2-ylpyrazol-5-yl)butanal is COc1cnn(C(C)C)c1C(C)(O)CC=O.
What is the InChIKey of 3-hydroxy-3-(4-methoxy-1-propan-2-ylpyrazol-5-yl)butanal?
The InChIKey is AJUNEDXBWJXSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-8(2)13-10(9(16-4)7-12-13)11(3,15)5-6-14/h6-8,15H,5H2,1-4H3.
What are the key properties of 3-hydroxy-3-(4-methoxy-1-propan-2-ylpyrazol-5-yl)butanal?
3-hydroxy-3-(4-methoxy-1-propan-2-ylpyrazol-5-yl)butanal has a molecular weight of 226.28 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(4-methoxy-1-propan-2-ylpyrazol-5-yl)butanal is sourced from PubChem (CID 114636600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).