5-chloro-1-ethyl-3-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde

C8H8ClF3N2O — CID 123693069

IUPAC5-chloro-1-ethyl-3-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde
SMILESCCn1nc(CC(F)(F)F)c(C=O)c1Cl
InChIInChI=1S/C8H8ClF3N2O/c1-2-14-7(9)5(4-15)6(13-14)3-8(10,11)12/h4H,2-3H2,1H3
InChIKeyQFTSSCKKBWZPBV-UHFFFAOYSA-N
MW240.61 g/mol
LogP2.47
Rot. Bonds3

About 5-chloro-1-ethyl-3-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde

5-chloro-1-ethyl-3-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde (PubChem CID 123693069) has the molecular formula C8H8ClF3N2O and a molecular weight of 240.61 g/mol. Its IUPAC name is 5-chloro-1-ethyl-3-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-ethyl-3-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde
PubChem CID123693069
Molecular FormulaC8H8ClF3N2O
Molecular Weight240.61 g/mol
Exact Mass240.03
IUPAC Name5-chloro-1-ethyl-3-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde
SMILESCCn1nc(CC(F)(F)F)c(C=O)c1Cl
InChIInChI=1S/C8H8ClF3N2O/c1-2-14-7(9)5(4-15)6(13-14)3-8(10,11)12/h4H,2-3H2,1H3
InChIKeyQFTSSCKKBWZPBV-UHFFFAOYSA-N
XLogP2.47
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.61
LogP ≤ 52.47
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-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-1-ethyl-3-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde (CID 123693069) is 5-chloro-1-ethyl-3-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-1-ethyl-3-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-1-ethyl-3-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde is CCn1nc(CC(F)(F)F)c(C=O)c1Cl.
What is the InChIKey of 5-chloro-1-ethyl-3-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde?
The InChIKey is QFTSSCKKBWZPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3N2O/c1-2-14-7(9)5(4-15)6(13-14)3-8(10,11)12/h4H,2-3H2,1H3.
What are the key properties of 5-chloro-1-ethyl-3-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde?
5-chloro-1-ethyl-3-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde has a molecular weight of 240.61 g/mol, XLogP of 2.47, 3 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-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 123693069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).