5-chloro-1-ethyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

C7H6ClF3N2O — CID 19080746

IUPAC5-chloro-1-ethyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCCn1nc(C(F)(F)F)c(C=O)c1Cl
InChIInChI=1S/C7H6ClF3N2O/c1-2-13-6(8)4(3-14)5(12-13)7(9,10)11/h3H,2H2,1H3
InChIKeyXNAHLEYQKBARSU-UHFFFAOYSA-N
MW226.58 g/mol
LogP2.39
Rot. Bonds2

About 5-chloro-1-ethyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

5-chloro-1-ethyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 19080746) has the molecular formula C7H6ClF3N2O and a molecular weight of 226.58 g/mol. Its IUPAC name is 5-chloro-1-ethyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-ethyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID19080746
Molecular FormulaC7H6ClF3N2O
Molecular Weight226.58 g/mol
Exact Mass226.01
IUPAC Name5-chloro-1-ethyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCCn1nc(C(F)(F)F)c(C=O)c1Cl
InChIInChI=1S/C7H6ClF3N2O/c1-2-13-6(8)4(3-14)5(12-13)7(9,10)11/h3H,2H2,1H3
InChIKeyXNAHLEYQKBARSU-UHFFFAOYSA-N
XLogP2.39
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.58
LogP ≤ 52.39
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-chloro-1-ethyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-1-ethyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 19080746) is 5-chloro-1-ethyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-1-ethyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-1-ethyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is CCn1nc(C(F)(F)F)c(C=O)c1Cl.
What is the InChIKey of 5-chloro-1-ethyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is XNAHLEYQKBARSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3N2O/c1-2-13-6(8)4(3-14)5(12-13)7(9,10)11/h3H,2H2,1H3.
What are the key properties of 5-chloro-1-ethyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
5-chloro-1-ethyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 226.58 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-ethyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 19080746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).