2-cyclopentyl-3-oxo-1H-pyrazole-5-carbaldehyde

C9H12N2O2 — CID 83875413

IUPAC2-cyclopentyl-3-oxo-1H-pyrazole-5-carbaldehyde
SMILESO=Cc1cc(=O)n(C2CCCC2)[nH]1
InChIInChI=1S/C9H12N2O2/c12-6-7-5-9(13)11(10-7)8-3-1-2-4-8/h5-6,8,10H,1-4H2
InChIKeyAABSDNOCZDVCRZ-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.10
Rot. Bonds2

About 2-cyclopentyl-3-oxo-1H-pyrazole-5-carbaldehyde

2-cyclopentyl-3-oxo-1H-pyrazole-5-carbaldehyde (PubChem CID 83875413) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-cyclopentyl-3-oxo-1H-pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name2-cyclopentyl-3-oxo-1H-pyrazole-5-carbaldehyde
PubChem CID83875413
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-cyclopentyl-3-oxo-1H-pyrazole-5-carbaldehyde
SMILESO=Cc1cc(=O)n(C2CCCC2)[nH]1
InChIInChI=1S/C9H12N2O2/c12-6-7-5-9(13)11(10-7)8-3-1-2-4-8/h5-6,8,10H,1-4H2
InChIKeyAABSDNOCZDVCRZ-UHFFFAOYSA-N
XLogP1.10
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.10
H-Bond Donors ≤ 51
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-cyclopentyl-3-oxo-1H-pyrazole-5-carbaldehyde?
The IUPAC name of 2-cyclopentyl-3-oxo-1H-pyrazole-5-carbaldehyde (CID 83875413) is 2-cyclopentyl-3-oxo-1H-pyrazole-5-carbaldehyde.
What is the SMILES notation for 2-cyclopentyl-3-oxo-1H-pyrazole-5-carbaldehyde?
The canonical SMILES for 2-cyclopentyl-3-oxo-1H-pyrazole-5-carbaldehyde is O=Cc1cc(=O)n(C2CCCC2)[nH]1.
What is the InChIKey of 2-cyclopentyl-3-oxo-1H-pyrazole-5-carbaldehyde?
The InChIKey is AABSDNOCZDVCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c12-6-7-5-9(13)11(10-7)8-3-1-2-4-8/h5-6,8,10H,1-4H2.
What are the key properties of 2-cyclopentyl-3-oxo-1H-pyrazole-5-carbaldehyde?
2-cyclopentyl-3-oxo-1H-pyrazole-5-carbaldehyde has a molecular weight of 180.21 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-3-oxo-1H-pyrazole-5-carbaldehyde is sourced from PubChem (CID 83875413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).