3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carbaldehyde

C7H7F3N2O2 — CID 172509160

IUPAC3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carbaldehyde
SMILESO=Cc1cc(=O)n(CCC(F)(F)F)[nH]1
InChIInChI=1S/C7H7F3N2O2/c8-7(9,10)1-2-12-6(14)3-5(4-13)11-12/h3-4,11H,1-2H2
InChIKeyUTMQJJKZVNAZGL-UHFFFAOYSA-N
MW208.14 g/mol
LogP0.94
Rot. Bonds3

About 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carbaldehyde

3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carbaldehyde (PubChem CID 172509160) has the molecular formula C7H7F3N2O2 and a molecular weight of 208.14 g/mol. Its IUPAC name is 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carbaldehyde
PubChem CID172509160
Molecular FormulaC7H7F3N2O2
Molecular Weight208.14 g/mol
Exact Mass208.05
IUPAC Name3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carbaldehyde
SMILESO=Cc1cc(=O)n(CCC(F)(F)F)[nH]1
InChIInChI=1S/C7H7F3N2O2/c8-7(9,10)1-2-12-6(14)3-5(4-13)11-12/h3-4,11H,1-2H2
InChIKeyUTMQJJKZVNAZGL-UHFFFAOYSA-N
XLogP0.94
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.14
LogP ≤ 50.94
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 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carbaldehyde?
The IUPAC name of 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carbaldehyde (CID 172509160) is 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carbaldehyde.
What is the SMILES notation for 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carbaldehyde?
The canonical SMILES for 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carbaldehyde is O=Cc1cc(=O)n(CCC(F)(F)F)[nH]1.
What is the InChIKey of 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carbaldehyde?
The InChIKey is UTMQJJKZVNAZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O2/c8-7(9,10)1-2-12-6(14)3-5(4-13)11-12/h3-4,11H,1-2H2.
What are the key properties of 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carbaldehyde?
3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carbaldehyde has a molecular weight of 208.14 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carbaldehyde is sourced from PubChem (CID 172509160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).