5-propan-2-yl-1-(trifluoromethyl)pyrazole-4-carbaldehyde

C8H9F3N2O — CID 112713379

IUPAC5-propan-2-yl-1-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCC(C)c1c(C=O)cnn1C(F)(F)F
InChIInChI=1S/C8H9F3N2O/c1-5(2)7-6(4-14)3-12-13(7)8(9,10)11/h3-5H,1-2H3
InChIKeyBRXJXKWPSOZIQW-UHFFFAOYSA-N
MW206.17 g/mol
LogP2.30
Rot. Bonds2

About 5-propan-2-yl-1-(trifluoromethyl)pyrazole-4-carbaldehyde

5-propan-2-yl-1-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 112713379) has the molecular formula C8H9F3N2O and a molecular weight of 206.17 g/mol. Its IUPAC name is 5-propan-2-yl-1-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-propan-2-yl-1-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID112713379
Molecular FormulaC8H9F3N2O
Molecular Weight206.17 g/mol
Exact Mass206.07
IUPAC Name5-propan-2-yl-1-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCC(C)c1c(C=O)cnn1C(F)(F)F
InChIInChI=1S/C8H9F3N2O/c1-5(2)7-6(4-14)3-12-13(7)8(9,10)11/h3-5H,1-2H3
InChIKeyBRXJXKWPSOZIQW-UHFFFAOYSA-N
XLogP2.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 52.30
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 5-propan-2-yl-1-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-propan-2-yl-1-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 112713379) is 5-propan-2-yl-1-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-propan-2-yl-1-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-propan-2-yl-1-(trifluoromethyl)pyrazole-4-carbaldehyde is CC(C)c1c(C=O)cnn1C(F)(F)F.
What is the InChIKey of 5-propan-2-yl-1-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is BRXJXKWPSOZIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O/c1-5(2)7-6(4-14)3-12-13(7)8(9,10)11/h3-5H,1-2H3.
What are the key properties of 5-propan-2-yl-1-(trifluoromethyl)pyrazole-4-carbaldehyde?
5-propan-2-yl-1-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 206.17 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 112713379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).