2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde

C9H14N2O2 — CID 83876065

IUPAC2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde
SMILESCC(C)Cn1[nH]c(CC=O)cc1=O
InChIInChI=1S/C9H14N2O2/c1-7(2)6-11-9(13)5-8(10-11)3-4-12/h4-5,7,10H,3,6H2,1-2H3
InChIKeySHZTZQMTVCYVIU-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.57
Rot. Bonds4

About 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde

2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde (PubChem CID 83876065) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde
PubChem CID83876065
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde
SMILESCC(C)Cn1[nH]c(CC=O)cc1=O
InChIInChI=1S/C9H14N2O2/c1-7(2)6-11-9(13)5-8(10-11)3-4-12/h4-5,7,10H,3,6H2,1-2H3
InChIKeySHZTZQMTVCYVIU-UHFFFAOYSA-N
XLogP0.57
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde?
The IUPAC name of 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde (CID 83876065) is 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde.
What is the SMILES notation for 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde?
The canonical SMILES for 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde is CC(C)Cn1[nH]c(CC=O)cc1=O.
What is the InChIKey of 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde?
The InChIKey is SHZTZQMTVCYVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-7(2)6-11-9(13)5-8(10-11)3-4-12/h4-5,7,10H,3,6H2,1-2H3.
What are the key properties of 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde?
2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde has a molecular weight of 182.22 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]acetaldehyde is sourced from PubChem (CID 83876065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).