5-fluoro-1-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

C8H6F4N2O — CID 87289563

IUPAC5-fluoro-1-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESC=CCn1nc(C(F)(F)F)c(C=O)c1F
InChIInChI=1S/C8H6F4N2O/c1-2-3-14-7(9)5(4-15)6(13-14)8(10,11)12/h2,4H,1,3H2
InChIKeyNQUKLSHNUAFVKA-UHFFFAOYSA-N
MW222.14 g/mol
LogP2.04
Rot. Bonds3

About 5-fluoro-1-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

5-fluoro-1-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 87289563) has the molecular formula C8H6F4N2O and a molecular weight of 222.14 g/mol. Its IUPAC name is 5-fluoro-1-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-fluoro-1-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID87289563
Molecular FormulaC8H6F4N2O
Molecular Weight222.14 g/mol
Exact Mass222.04
IUPAC Name5-fluoro-1-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESC=CCn1nc(C(F)(F)F)c(C=O)c1F
InChIInChI=1S/C8H6F4N2O/c1-2-3-14-7(9)5(4-15)6(13-14)8(10,11)12/h2,4H,1,3H2
InChIKeyNQUKLSHNUAFVKA-UHFFFAOYSA-N
XLogP2.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.14
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-fluoro-1-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 87289563) is 5-fluoro-1-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-fluoro-1-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-fluoro-1-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is C=CCn1nc(C(F)(F)F)c(C=O)c1F.
What is the InChIKey of 5-fluoro-1-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is NQUKLSHNUAFVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F4N2O/c1-2-3-14-7(9)5(4-15)6(13-14)8(10,11)12/h2,4H,1,3H2.
What are the key properties of 5-fluoro-1-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
5-fluoro-1-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 222.14 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-prop-2-enyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 87289563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).