2-(2-propan-2-ylpyrazol-3-yl)acetaldehyde

C8H12N2O — CID 83872578

IUPAC2-(2-propan-2-ylpyrazol-3-yl)acetaldehyde
SMILESCC(C)n1nccc1CC=O
InChIInChI=1S/C8H12N2O/c1-7(2)10-8(4-6-11)3-5-9-10/h3,5-7H,4H2,1-2H3
InChIKeyYEORVELIKGZQJF-UHFFFAOYSA-N
MW152.20 g/mol
LogP1.21
Rot. Bonds3

About 2-(2-propan-2-ylpyrazol-3-yl)acetaldehyde

2-(2-propan-2-ylpyrazol-3-yl)acetaldehyde (PubChem CID 83872578) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 2-(2-propan-2-ylpyrazol-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2-propan-2-ylpyrazol-3-yl)acetaldehyde
PubChem CID83872578
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name2-(2-propan-2-ylpyrazol-3-yl)acetaldehyde
SMILESCC(C)n1nccc1CC=O
InChIInChI=1S/C8H12N2O/c1-7(2)10-8(4-6-11)3-5-9-10/h3,5-7H,4H2,1-2H3
InChIKeyYEORVELIKGZQJF-UHFFFAOYSA-N
XLogP1.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-ylpyrazol-3-yl)acetaldehyde?
The IUPAC name of 2-(2-propan-2-ylpyrazol-3-yl)acetaldehyde (CID 83872578) is 2-(2-propan-2-ylpyrazol-3-yl)acetaldehyde.
What is the SMILES notation for 2-(2-propan-2-ylpyrazol-3-yl)acetaldehyde?
The canonical SMILES for 2-(2-propan-2-ylpyrazol-3-yl)acetaldehyde is CC(C)n1nccc1CC=O.
What is the InChIKey of 2-(2-propan-2-ylpyrazol-3-yl)acetaldehyde?
The InChIKey is YEORVELIKGZQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-7(2)10-8(4-6-11)3-5-9-10/h3,5-7H,4H2,1-2H3.
What are the key properties of 2-(2-propan-2-ylpyrazol-3-yl)acetaldehyde?
2-(2-propan-2-ylpyrazol-3-yl)acetaldehyde has a molecular weight of 152.20 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-ylpyrazol-3-yl)acetaldehyde is sourced from PubChem (CID 83872578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).